lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccnc1N1CCc2ccccc2C1)c1cc(=O)[nH][nH]1
InChIKey: QGMLLIXMNUSCJQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.39, ALogP 1.59, HBA 4, HBD 3, PSA 93.88, QED 0.67
Compound (SMILES): CC(C)c1nnc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)s1
InChIKey: PFEREIQECJMZTF-IAGOWNOFSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34473.71 nM (pChEMBL 4.460000038146973)
Descriptors: MW 342.51, ALogP 3.76, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COCCc1noc(-c2cn(CCc3ccccc3)nn2)n1
InChIKey: OJNDAIBZQCQYGG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 8650.33 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.33, ALogP 1.76, HBA 7, HBD 0, PSA 78.86, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3nccn3C[C@@H]3CCCO3)ccc2c1
InChIKey: LHOIKFYUAMQMOV-INIZCTEOSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 85398.63 nM (pChEMBL 4.070000171661377)
Descriptors: MW 336.4, ALogP 3.24, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccc(-n2cc(CCO)cn2)cc1C
InChIKey: OIELSKAUOUZXKP-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.28, ALogP 1.72, HBA 4, HBD 1, PSA 47.28, QED 0.87
Compound (SMILES): O=C(NCc1cccnc1N1CCc2ccccc2C1)c1cc(=O)[nH][nH]1
InChIKey: QGMLLIXMNUSCJQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45140.18 nM (pChEMBL 4.340000152587891)
Descriptors: MW 349.39, ALogP 1.59, HBA 4, HBD 3, PSA 93.88, QED 0.67
Compound (SMILES): COc1ccc(-n2cc(CCO)cn2)cc1C
InChIKey: OIELSKAUOUZXKP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11140.07 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.28, ALogP 1.72, HBA 4, HBD 1, PSA 47.28, QED 0.87
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(Cl)c1
InChIKey: XMRGVTPFJVXUMB-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 386.83, ALogP 2.94, HBA 5, HBD 1, PSA 82.79, QED 0.85
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: YSZJWCGQNYCVTI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.8, ALogP 3.07, HBA 4, HBD 1, PSA 73.56, QED 0.89
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1Cl)C(=O)N1CCc2c(C#N)cccc21
InChIKey: OPSKHUQVAQWGKY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 391.25, ALogP 3.58, HBA 4, HBD 1, PSA 73.56, QED 0.86
Compound (SMILES): C[C@](O)(COc1ccc(Br)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: MXWJPXCLEYOXQS-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.25, ALogP 3.18, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)OCc3ccccc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIKey: SLTCXVQIICRRLH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of calcium current by whole cell patch-clamp method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 587.77, ALogP 6.22, HBA 7, HBD 0, PSA 51.62, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCCN(C)C)N2c2ccc3ccccc3c2)cc1.Cl
InChIKey: RVKSITSEHHTZCM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of calcium current by whole cell patch-clamp method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 591.8, ALogP 7.16, HBA 6, HBD 1, PSA 60.41, QED 0.17
Compound (SMILES): CN(C)C(=O)NCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccccc2)cc1.Cl
InChIKey: YQMBOFZCSICRCZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of calcium current by whole cell patch-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 606.75, ALogP 6.34, HBA 5, HBD 2, PSA 80.28, QED 0.21
Compound (SMILES): CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccccc3)N2c2ccc(C3CCCCC3)cc2)CC1.Cl
InChIKey: PYBCDFLCZQRJLW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of calcium current by whole cell patch-clamp method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 592.83, ALogP 6.17, HBA 6, HBD 1, PSA 54.42, QED 0.32
Compound (SMILES): CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)N2c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: BWCJGLGJGZNVSG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of calcium current by whole cell patch-clamp method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 757.98, ALogP 4.51, HBA 10, HBD 1, PSA 125.94, QED 0.22
Compound (SMILES): O=C(COc1ccccc1F)NCCc1nc2ccccc2[nH]1
InChIKey: SKFYXVUTQRIGCH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.33, ALogP 2.44, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=C(COc1ccccc1Cl)NCCc1nc2ccccc2[nH]1
InChIKey: YPRUYVFDUSSJDN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.79, ALogP 2.95, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=C(COc1ccccc1I)NCCc1nc2ccccc2[nH]1
InChIKey: JLHOPDOPALILDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.24, ALogP 2.91, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): N#Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: HMWNGSGLJVRMTB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 320.35, ALogP 2.17, HBA 4, HBD 2, PSA 90.8, QED 0.73
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])NCCc1nc2ccccc2[nH]1
InChIKey: SXKUKAOOBSUNFI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 340.34, ALogP 2.21, HBA 5, HBD 2, PSA 110.15, QED 0.51
Compound (SMILES): O=C(COc1cccc(Br)c1)NCCc1nc2ccccc2[nH]1
InChIKey: HACURXHTVFMDCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.24, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(COc1ccc(Br)cc1)NCCc1nc2ccccc2[nH]1
InChIKey: SEMDAOTWMGQJDD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.24, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(COc1cccc2ccccc12)NCCc1nc2ccccc2[nH]1
InChIKey: UWJNOIRJJRFYAB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.4, ALogP 3.45, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1
InChIKey: WUTNAIZHKYJDNK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.4, ALogP 3.45, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=Cc1c(OCC(=O)NCCc2nc3ccccc3[nH]2)ccc2ccccc12
InChIKey: BDJMEBJDOGYIRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 373.41, ALogP 3.27, HBA 4, HBD 2, PSA 84.08, QED 0.49
Compound (SMILES): O=C(COc1ccc2ccccc2c1CO)NCCc1nc2ccccc2[nH]1
InChIKey: KCFKLBQERJZLGQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 2.95, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): O=C(COc1ccc2ccccc2c1O)NCCc1nc2ccccc2[nH]1
InChIKey: RRWRYRLQZQQOTL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.4, ALogP 3.16, HBA 4, HBD 3, PSA 87.24, QED 0.49
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NCCc1nc2ccccc2[nH]1
InChIKey: RVAXLDKPGZSWRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.3, ALogP 4.22, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1Br)NCCc1nc2ccccc2[nH]1
InChIKey: BZNCDNIDKDHDFX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 372.27, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): O=C(CSc1ccccc1)NCCc1nc2ccccc2[nH]1
InChIKey: VCYQOAWUFUFQHO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 311.41, ALogP 3.01, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): C=CCCn1c(CCNC(=O)COc2ccccc2Cl)nc2ccccc21
InChIKey: GCFWHSMZHLIODN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 383.88, ALogP 4, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CC(=O)n1c(CCNC(=O)COc2ccc(Br)cc2)nc2ccccc21
InChIKey: IYJHTQIXXYVVHV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 416.28, ALogP 3.2, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NCCc1nc2cc(Cl)ccc2[nH]1
InChIKey: JUBWBRHGZOESPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.74, ALogP 4.87, HBA 3, HBD 2, PSA 67.01, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(CCNC(=O)COc3ccc4ccccc4c3Br)nc2c1
InChIKey: BCYPKSKKQVAIRY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.32, ALogP 4.22, HBA 4, HBD 2, PSA 76.24, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(CCNC(=O)COc3ccc4ccccc4c3Br)nc2c1
InChIKey: RLHXKIXREZYQDN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.33, ALogP 4.52, HBA 3, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KMAGOCXNUIXUMN-CLOIUZTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.51, ALogP 4.68, HBA 5, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): CC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: WHKURRVXYSXLCV-JYLYBSOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 631.58, ALogP 6.26, HBA 5, HBD 1, PSA 104.22, QED 0.27
Compound (SMILES): CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SXZRYPDVACMWHO-JTOAADIHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 649.57, ALogP 6.39, HBA 5, HBD 1, PSA 104.22, QED 0.26
Compound (SMILES): CC[C@@H](CN(c1ccc(F)cc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SBXLFERAJBPODD-JYLYBSOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 649.57, ALogP 6.39, HBA 5, HBD 1, PSA 104.22, QED 0.26
Compound (SMILES): CC[C@@H](CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JKRHWWVFXHVICO-JTOAADIHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 667.56, ALogP 6.53, HBA 5, HBD 1, PSA 104.22, QED 0.25
Compound (SMILES): CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PAIRTUDVJJOKQA-JYLYBSOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 651.58, ALogP 6.64, HBA 5, HBD 1, PSA 104.22, QED 0.25
Compound (SMILES): CC[C@@H](CN(c1ccccc1F)S(C)(=O)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: TVELMQBTPDLJJH-MNJVUJALSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 623.53, ALogP 5.86, HBA 5, HBD 1, PSA 104.22, QED 0.3
Compound (SMILES): CC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DLMBWZNPJUBFJQ-KKSHJYNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.45, ALogP 4.69, HBA 5, HBD 1, PSA 100.98, QED 0.51
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: CFPKREAUMGRDCF-XWVZOOPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 542.48, ALogP 5.08, HBA 5, HBD 1, PSA 100.98, QED 0.47
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UQONPZNBMIQADI-XWVZOOPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli after 1 to 2 mins by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 0.392 nM (pChEMBL 9.40999984741211)
Descriptors: MW 556.51, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.46
Compound (SMILES): CC[C@@H](CS(=O)(=O)CC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VRPHYLSRSHQGSA-WREZULKGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.53, ALogP 5.72, HBA 5, HBD 1, PSA 100.98, QED 0.41
Compound (SMILES): CC[C@@H](CS(=O)(=O)C1CCCC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HEBMMSWPWCLALG-BKRIMNEDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.52, ALogP 5.61, HBA 5, HBD 1, PSA 100.98, QED 0.42
Compound (SMILES): CC[C@@H](CS(=O)(=O)c1ccccc1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OYIOIAVUIFVMQO-BMJBQGFASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 576.5, ALogP 5.73, HBA 5, HBD 1, PSA 100.98, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)N(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NAMAMZYCRXXSRK-KKSHJYNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 543.47, ALogP 4.15, HBA 5, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CC[C@@H](CS(=O)(=O)C1COC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: RJLKDGSMELXEIB-IVGWJTKZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.46, ALogP 4.07, HBA 6, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): C[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BDCZVHOYIUXHLE-APQCTARYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 542.48, ALogP 5.08, HBA 5, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](CC(F)(F)F)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: QDAZICLIUIVSJD-KKSHJYNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 610.48, ALogP 6.01, HBA 5, HBD 1, PSA 100.98, QED 0.39
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: RQNXTFPPWHDPDU-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.54, ALogP 5.72, HBA 5, HBD 1, PSA 100.98, QED 0.44
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FMXNELLNMOXQLN-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 584.56, ALogP 6.11, HBA 5, HBD 1, PSA 100.98, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZTMSSDQFJNEUNG-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 568.52, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NCNVGCDVSSOKED-UCXAEWMPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.54, ALogP 5.86, HBA 5, HBD 1, PSA 100.98, QED 0.43
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: FGLHWNAUXDJDRA-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CC(C)N1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: AWTJSBNHYBHAKG-GOTSBHOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.56, ALogP 4.7, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CCCCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: PVBVCFNHWUIBPG-ZEQRLZLVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.59, ALogP 5.09, HBA 4, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3Cc1ccccc1)c1ccc(F)cc1
InChIKey: RLXPBWGKEXGWMJ-SVBPBHIXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 469.6, ALogP 5.49, HBA 4, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): CN1CCN2c3c(cc(Br)cc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: ZESQNJZGANZOAY-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.4, ALogP 4.68, HBA 4, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): COc1cc2c3c(c1)N(C)CCN3[C@H]1CCN(CCCC(=O)c3ccc(F)cc3)C[C@@H]21
InChIKey: ODXIOKASJQTTEX-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.53, ALogP 3.93, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): COc1cc(CN2CCCCC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: AWHHKCSNNOHXOS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.5, ALogP 3.78, HBA 5, HBD 1, PSA 55.04, QED 0.66
Compound (SMILES): COc1cc(CN2CCOCC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XXUKYJSVBMUBSD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.47, ALogP 2.63, HBA 6, HBD 1, PSA 64.27, QED 0.66
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: KZYUPKXEHNEFIY-NRDMVMEKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 517.61, ALogP 2.96, HBA 5, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)n3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: GGQCJJJQUHXYRL-NBMJBFSESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.6, ALogP 2.35, HBA 6, HBD 1, PSA 99.68, QED 0.6
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: HLRAWMGOLABNON-IGABQKFOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 505.73, ALogP 3.24, HBA 5, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: ZOFFAXRBJWRDRL-MXNKGDRCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.71, ALogP 2.63, HBA 6, HBD 1, PSA 99.68, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CCN([C@H]3CC[C@@H](N(C)C(C)C)C[C@H]3CS(C)(=O)=O)C2=O)cc1C(F)(F)F
InChIKey: VQUGRAMPRAKKNU-MXNKGDRCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 531.64, ALogP 3.27, HBA 5, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(OC(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: VKWMDUFWTJCLAB-YHELAOLJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.61, ALogP 2.84, HBA 6, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIKey: VPQJUCNKBPHRCP-FKVLARQCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.64, ALogP 3.35, HBA 5, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O
InChIKey: AVXGBMXCKBNWOV-PUHABZHSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 539.74, ALogP 4, HBA 5, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1
InChIKey: SHZQFCCAXXWWLW-MALNDZBISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 545.67, ALogP 3.74, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1
InChIKey: OGYMZMABCUKWQD-TWFMJERGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.78, ALogP 4.02, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: GQRNJMIZAVHYCF-MALNDZBISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 559.7, ALogP 4.13, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(OC(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: IJGUMSCZVYOVTC-MQFRRQCYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 575.69, ALogP 4.01, HBA 6, HBD 1, PSA 96.02, QED 0.5
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: CZDOCIIKDNPQOO-AWDZXFJFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 577.69, ALogP 4.27, HBA 5, HBD 1, PSA 86.79, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: WSANIYPIWXGLEG-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: TZXWLEXBWCBJTK-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: CPQMYSRHKXCHJU-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: FSDAHJDHUQDCNF-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 643.79, ALogP 2.13, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2c(C)cc(C)cc2C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: PWXLLCXDDUKGRD-ZYADHFCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 683.89, ALogP 3.66, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKVLXSNNBUSNOA-XWGVYQGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 491.59, ALogP 1.56, HBA 5, HBD 5, PSA 154.54, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: OPLCYKYAOILVPS-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: FVYRGRRGGSESBL-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: XNBWKHVQZJPNPX-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 494.64, ALogP 2.01, HBA 5, HBD 4, PSA 138.75, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: XAJGBUZQZJQFDK-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 480.61, ALogP 1.7, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
InChIKey: NKOHKWPHYBOMJX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 301.33, ALogP 1.2, HBA 6, HBD 3, PSA 117.52, QED 0.49
Compound (SMILES): N#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: GWZOSZRSFBULCC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: HIGGTDYQNPXEFT-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.36, ALogP 1.51, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2c(=O)[nH]1
InChIKey: IWHRHDASDWPNQU-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.33, ALogP 0.91, HBA 7, HBD 4, PSA 137.75, QED 0.41
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1
InChIKey: ZLERBGHZYPNJLP-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.32, ALogP 1.34, HBA 6, HBD 3, PSA 117.52, QED 0.49
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: BUVXBPMTHRMSJE-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 326.34, ALogP 1.08, HBA 7, HBD 3, PSA 141.31, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: SQNJCPSJSYBCFC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)c1
InChIKey: KDLSQBTYPBZMRM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 315.36, ALogP 1.51, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
InChIKey: YXZULINHSYINAQ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP
Measurement: Kd = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.36, ALogP 1.51, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
InChIKey: BEABLOARQQCZHM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47