lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: DYNDXOFIDKOAGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.49, ALogP 6.08, HBA 5, HBD 1, PSA 62.51, QED 0.24
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: YNEOXSGSPJEFQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 587.49, ALogP 6.08, HBA 5, HBD 1, PSA 62.51, QED 0.24
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)c(=O)n2ccccc12
InChIKey: GGIMIKMBBUHFGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 583.53, ALogP 6.25, HBA 5, HBD 1, PSA 62.51, QED 0.23
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)c(=O)n2ccccc12
InChIKey: UJTGIMVZSCWDJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 599.53, ALogP 5.95, HBA 6, HBD 1, PSA 71.74, QED 0.22
Compound (SMILES): Clc1cc(Nc2ncnc3ccc(NC4=NC[C@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
InChIKey: UYLKDXCVDGAJSB-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 559.05, ALogP 6.31, HBA 10, HBD 2, PSA 102.78, QED 0.22
Compound (SMILES): Clc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
InChIKey: UYLKDXCVDGAJSB-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 559.05, ALogP 6.31, HBA 10, HBD 2, PSA 102.78, QED 0.22
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1
InChIKey: FARMBLAQEUEMCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.55, ALogP 4.98, HBA 8, HBD 1, PSA 101.54, QED 0.4
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIKey: GOIJYANVURFOJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.52, ALogP 3.7, HBA 9, HBD 2, PSA 121.77, QED 0.37
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: RYPUXQUIINZHBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 469.55, ALogP 4.09, HBA 9, HBD 2, PSA 121.77, QED 0.33
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: BUFPQXRLSMHRJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 510.6, ALogP 3.65, HBA 10, HBD 1, PSA 114.01, QED 0.36
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: BALKWUGDCFDXGL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.63, ALogP 4.04, HBA 10, HBD 1, PSA 114.01, QED 0.31
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1
InChIKey: XJRJCELFAXDLRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.52, ALogP 4.67, HBA 8, HBD 2, PSA 112.54, QED 0.43
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIKey: KCGNSZSHWLXFFG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.35
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: VYYSZAXRETVINX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.52, ALogP 3.79, HBA 9, HBD 3, PSA 132.77, QED 0.32
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: SQHQTOOAHYXFTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 496.58, ALogP 3.35, HBA 10, HBD 2, PSA 125.01, QED 0.38
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: YQMQONLFNKOWAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 510.6, ALogP 3.74, HBA 10, HBD 2, PSA 125.01, QED 0.32
Compound (SMILES): COCCCNc1cc(-c2cnc(C)nc2-c2ccc(F)cc2Cl)nc(-c2cccnc2)n1
InChIKey: ZXFRNBXWPGEYPE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.93, ALogP 5.21, HBA 7, HBD 1, PSA 85.71, QED 0.36
Compound (SMILES): COCCCNc1cc(-c2cnc(C)nc2-c2ccc(Cl)cc2Cl)nc(-c2cccnc2)n1
InChIKey: PCUMQXFPJRZXRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.39, ALogP 5.73, HBA 7, HBD 1, PSA 85.71, QED 0.32
Compound (SMILES): Cc1ncc(-c2ccnc(-c3cccnc3)c2)c(-c2ccc(F)cc2Cl)n1
InChIKey: PHRJSZCMQUGFME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.82, ALogP 5.37, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Cc1ncc(-c2ccnc(-c3cccnc3)c2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: VGEKEIBOASNLBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.28, ALogP 5.88, HBA 4, HBD 0, PSA 51.56, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3c[nH]nc3-c3cc(C)cc(OC)c3)ccn2)cc1
InChIKey: UBAFETGQAZMNKV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) by HotSpot assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.44, ALogP 5.13, HBA 4, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(NC(C)=O)cc4)c3)cnn2CC#N)c1
InChIKey: WIAFHSPKKFJGJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) by HotSpot assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.5, ALogP 5.08, HBA 6, HBD 1, PSA 92.83, QED 0.45
Compound (SMILES): CCCCNC(=O)C(N)CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QSOKFLSAYZSJRX-KJOCFMIJSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 439.54, ALogP -0.61, HBA 11, HBD 5, PSA 174.43, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@@H](N)CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QSOKFLSAYZSJRX-YMIVVKNQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 439.54, ALogP -0.61, HBA 11, HBD 5, PSA 174.43, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: FXGUUMHOCDSLFY-YMIVVKNQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 437.53, ALogP -1, HBA 11, HBD 5, PSA 174.43, QED 0.31
Compound (SMILES): Cc1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n(C)n1
InChIKey: YWSOCDZLACFACS-WUMBASEESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.58, ALogP -1.16, HBA 13, HBD 5, PSA 192.25, QED 0.23
Compound (SMILES): CCn1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
InChIKey: NPHWQHJVJMDKDU-WUMBASEESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.58, ALogP -0.99, HBA 13, HBD 5, PSA 192.25, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cnn(Cc3ccccc3)c2)[C@@H](O)[C@H]1O
InChIKey: RNCWYNOSSMWXMM-PJBGZOMASA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 553.65, ALogP 0.04, HBA 13, HBD 5, PSA 192.25, QED 0.16
Compound (SMILES): Cc1ccccc1-n1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
InChIKey: CQBDBWQIYIAYAB-IFHDOPEGSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 553.65, ALogP 0.29, HBA 13, HBD 5, PSA 192.25, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cnn(-c3ccc(F)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: ITCAMHKBWAUSKR-IKEGABRUSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.61, ALogP 0.12, HBA 13, HBD 5, PSA 192.25, QED 0.17
Compound (SMILES): CN1CCn2nc(CNC(=O)[C@@H](N)CCSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2C1
InChIKey: ZULMVCHPUUCIIY-ARTPSBNFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 532.63, ALogP -1.56, HBA 14, HBD 5, PSA 195.49, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc3n(n2)CCN(Cc2ccccc2)C3)[C@@H](O)[C@H]1O
InChIKey: UOHKGDRZRXXKGI-BKPJCRJXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 608.73, ALogP 0.01, HBA 14, HBD 5, PSA 195.49, QED 0.14
Compound (SMILES): Cn1nc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C1CCC1
InChIKey: ITWNOMFUGZGKAI-PLFAMDAPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.64, ALogP -0.2, HBA 13, HBD 5, PSA 192.25, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(C3CCC3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: YOYLKNZCYSUTTL-HMINOLKYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.62, ALogP -0.21, HBA 12, HBD 6, PSA 203.11, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n[nH]1
InChIKey: KPQHAEZHIHXVTG-PPZZINOQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 519.63, ALogP -0.18, HBA 12, HBD 6, PSA 203.11, QED 0.2
Compound (SMILES): COCc1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n[nH]1
InChIKey: ZIPKVYXPDYEQMJ-WUMBASEESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.58, ALogP -1.34, HBA 13, HBD 6, PSA 212.34, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Inhibition of SETDB1 (unknown origin) by HMT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)ccc32)ccc1O
InChIKey: SNZGNNLMAUYAPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 13.45 nM (pChEMBL 7.869999885559082)
Descriptors: MW 339.39, ALogP 3.98, HBA 4, HBD 2, PSA 71.69, QED 0.71
Compound (SMILES): Cc1cc2cc(OCC(=O)O)ccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: MGYWONRBKNTYDL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 16.33 nM (pChEMBL 7.789999961853027)
Descriptors: MW 353.42, ALogP 4.29, HBA 4, HBD 2, PSA 71.69, QED 0.69
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIKey: FNWZRDTVDWJDMC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 353.42, ALogP 4.29, HBA 4, HBD 2, PSA 71.69, QED 0.69
Compound (SMILES): Cc1cc(OCC(=O)O)cc2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: FFXFRSBACWMSRN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 353.42, ALogP 4.29, HBA 4, HBD 2, PSA 71.69, QED 0.69
Compound (SMILES): CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c32)ccc1O
InChIKey: RBHIMHLGJJQJIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 373.84, ALogP 4.64, HBA 4, HBD 2, PSA 71.69, QED 0.66
Compound (SMILES): Cc1cc(OCC(=O)O)cc2cc(C)n(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: PDAXFQMIZAKQJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 367.45, ALogP 4.6, HBA 4, HBD 2, PSA 71.69, QED 0.67
Compound (SMILES): Cc1cc2cc(OCC(=O)O)cc(Cl)c2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: FUFXWRGYNXSPCJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 387.86, ALogP 4.94, HBA 4, HBD 2, PSA 71.69, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc12
InChIKey: HOXBAMMKYXXSDU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRalpha expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.45, ALogP 4.6, HBA 4, HBD 2, PSA 71.69, QED 0.67
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(Cl)cc(OCC(=O)O)cc12
InChIKey: STVZWNXXTLIUCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 387.86, ALogP 4.94, HBA 4, HBD 2, PSA 71.69, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C(C)(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIKey: UUSGOCUCTMEHCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.45, ALogP 4.46, HBA 4, HBD 2, PSA 71.69, QED 0.7
Compound (SMILES): Cc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: JPWASSPFVOQUGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 401.46, ALogP 4.76, HBA 4, HBD 2, PSA 71.69, QED 0.47
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C3CCCC3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: YFOCJSIVBNCBRF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 379.46, ALogP 4.82, HBA 4, HBD 2, PSA 71.69, QED 0.64
Compound (SMILES): Cc1cn(Cc2ccc(O)c(CC3CCCCC3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: XOWRCJDIPFJXGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.51, ALogP 5.29, HBA 4, HBD 2, PSA 71.69, QED 0.56
Compound (SMILES): Cc1cn(Cc2ccc(O)c(-c3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: QHGINVPICCDABE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 387.44, ALogP 4.83, HBA 4, HBD 2, PSA 71.69, QED 0.5
Compound (SMILES): Cc1cn(Cc2ccc(O)c(C3CCCCC3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: LDLCVNDDYJKRGP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-L-3,5,3'-triiodothyronine from human TRbeta expressed in human Hela cell lysate measured after overnight incubation by competition binding assays
Measurement: Ki = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.48, ALogP 5.21, HBA 4, HBD 2, PSA 71.69, QED 0.6
Compound (SMILES): Oc1cc(O)cc(-c2cc3cc4ccoc4cc3o2)c1
InChIKey: WWGOYNYKPSPHDA-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 266.25, ALogP 4.26, HBA 4, HBD 2, PSA 66.74, QED 0.54
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: SBGHLGQCAUYERO-UDURQHNNSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1025.15
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: RNMBRAIJRRAZND-YONZJJOFSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 840.96, ALogP -2.32, HBA 11, HBD 10, PSA 295.53, QED 0.06
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: OOBYVWDISSBUHB-FKYNVSJTSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 780.86, ALogP -4.57, HBA 12, HBD 11, PSA 315.76, QED 0.06
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: APSOHMKQQGIEKD-DYKZIZMASA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1064.19
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: CALYIUYGHFOQIC-OVRZUFEKSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 801.92, ALogP -3.06, HBA 11, HBD 10, PSA 285.46, QED 0.07
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: MOAXITMHRSARBG-OXZUWUJFSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 776.91, ALogP -3.15, HBA 11, HBD 9, PSA 269.67, QED 0.07
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: HLMSPAOPUQQSIF-QNEPLZMASA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 838.99, ALogP -1.95, HBA 11, HBD 9, PSA 269.67, QED 0.07
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: GOQXSIZPDGGLRE-FLRWPFLXSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 815.95, ALogP -2.67, HBA 11, HBD 10, PSA 285.46, QED 0.07
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: FQCNGECWWROGHA-JRHMGLIOSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 864, ALogP -2.09, HBA 11, HBD 10, PSA 285.46, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: MMPFZFZYSJGREB-SJWXWBRHSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1038.15
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: FYFIRQZQOOXDQJ-DFPZCSGRSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1048.19
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: PPIVSOAPCGOBAK-SJWXWBRHSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1038.15
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: PNNDRDNSQYXUME-XMCZYRRGSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 949.05, ALogP -5.07, HBA 14, HBD 12, PSA 365.17, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SILNJRSVNPWJHL-MHLHHETCSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1034.16
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: FAHSDZSVWNCXGX-SSXKXDAPSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1020.18
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: YEJWROODPMVSFR-NSZFKFMCSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 988.09, ALogP -4.59, HBA 14, HBD 13, PSA 380.96, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: BYAKUHSCIBGYEZ-YEWYMATPSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 917.01, ALogP -4.1, HBA 13, HBD 12, PSA 351.86, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCCC1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: SGBQOTKGDVRBRH-GUATZQLXSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 967.07, ALogP -3.36, HBA 13, HBD 13, PSA 360.65, QED 0.04
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: KBNIYRXLQMSIQL-VBYREHOASA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 879.99, ALogP -1.84, HBA 11, HBD 11, PSA 311.32, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: SEXVQMPFQIIXET-UITPAORHSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 819.89, ALogP -4.09, HBA 12, HBD 12, PSA 331.55, QED 0.06
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GPURBZFNNOIJIF-MSSNVOTJSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 794.88, ALogP -4.18, HBA 12, HBD 11, PSA 315.76, QED 0.05
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)NC3CCCCCC3)c2)cc1
InChIKey: BVCVALLHOYGUPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 5.13, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)N[C@H]3CC[C@H](C)CC3)c2)cc1
InChIKey: CDHDCBDWARTIEL-RHDGDCLCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.99, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)N[C@H]3CC[C@@H](C)CC3)c2)cc1
InChIKey: CDHDCBDWARTIEL-GLRZTSSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.99, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: JWPRLTRMNRVCLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.46, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: KRGFHHINRCXTQO-RHDGDCLCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.46, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: KRGFHHINRCXTQO-GLRZTSSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.46, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)CC1Nc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(OC)cc1
InChIKey: JFWDXSRLRREFFJ-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 442.47, ALogP 4.12, HBA 6, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COC(=O)CC1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: RGZFQBPGQAIPEO-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 474.9, ALogP 4.43, HBA 5, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): COC(=O)CC1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1S(=O)(=O)c1ccccc1
InChIKey: KXFMSZOKSZFGLG-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 476.51, ALogP 3.33, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): COC(=O)CC1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: RXXACLOVNQKLJK-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 494.5, ALogP 3.46, HBA 6, HBD 0, PSA 101.06, QED 0.41
Compound (SMILES): COC(=O)CC1Oc2ccccc2-c2cc(C)c3c(c21)C(=O)C(=O)N3C
InChIKey: LKEPJYDAGWEIRC-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.36, ALogP 2.82, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): COC(=O)CC1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(OC)cc1
InChIKey: WZHUGQZJBCPDAN-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 443.46, ALogP 4.09, HBA 6, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): COC(=O)CC1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccccc1
InChIKey: GQZBAPAYQNYGKJ-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.43, ALogP 4.08, HBA 5, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): COC(=O)CC1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(C(F)(F)F)cc1
InChIKey: QYEUVTYKUSDNCR-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.43, ALogP 5.1, HBA 5, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): COC(=O)CC1Oc2ccccc2-c2cc(C)c3c(c21)C(=O)C(=O)N3Cc1ccccc1
InChIKey: XWKSWOSHWYWMPR-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 427.46, ALogP 4.39, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): CN1C(=O)C(=O)c2c1ccc1c2C(CC(=O)O)Oc2ccccc2-1
InChIKey: ZFGIRTDOCKQENX-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.3, ALogP 2.42, HBA 4, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): O=C(O)CC1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccccc1
InChIKey: QCTXQYCYCSRFPP-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.4, ALogP 3.99, HBA 4, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): O=C(O)CC1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(C(F)(F)F)cc1
InChIKey: AOKOJENSUKYOGS-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.4, ALogP 5.01, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+]
InChIKey: YHDBYHHCXWZETJ-HKAVKJCZSA-L
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 920, ALogP -3.1, HBA 21, HBD 13, PSA 369.89, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: CADLKJUNYRPSTK-MTROHVIHSA-L
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 920, ALogP -3.1, HBA 21, HBD 13, PSA 369.89, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+]
InChIKey: SWAFRHNIYQFLAZ-NBQBSIDLSA-L
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 920, ALogP -3.1, HBA 21, HBD 13, PSA 369.89, QED 0.03