lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IEVONSNVPUQAER-XEJIMHFWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 731.92, ALogP 2.9, HBA 9, HBD 6, PSA 183.32, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)CCCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HNDUFZQTCISTMT-CJQWETNPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 745.94, ALogP 3.29, HBA 9, HBD 6, PSA 183.32, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)CCCCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MYYVVOYMOMHLFD-GJWDTHQGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 759.97, ALogP 3.68, HBA 9, HBD 6, PSA 183.32, QED 0.12
Compound (SMILES): Cc1cc(NC(=O)CN2CCOCC2)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YXPRQIFIIQFIBW-GJWDTHQGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 773.95, ALogP 2.5, HBA 10, HBD 5, PSA 169.77, QED 0.17
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
InChIKey: RBLGKKZTMVKMNE-CPCSJTIGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.65, ALogP 2.44, HBA 7, HBD 3, PSA 108.36, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4)C[C@H]3N2C1=O
InChIKey: LTFVDAMNPLQBHE-WFMNFSIZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.58, ALogP 1.8, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Br)cc4)C[C@H]3N2C1=O
InChIKey: BCFKWSBDCRMWRK-ORDMVQLLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.47, ALogP 2.56, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4F)C[C@H]3N2C1=O
InChIKey: HPONQTAHVJCUCR-CRDRRFEFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.57, ALogP 1.94, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(F)cc4)C[C@H]3N2C1=O
InChIKey: NPUNAPHKJPGXNY-ORDMVQLLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.57, ALogP 1.94, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4OC)C[C@H]3N2C1=O
InChIKey: NDQMUJBKPCHPFP-WFMNFSIZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.6, ALogP 1.81, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(OC)c4)C[C@H]3N2C1=O
InChIKey: PTCUWTLAVOGZOF-YFVPBJFGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.6, ALogP 1.81, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(OC)cc4)C[C@H]3N2C1=O
InChIKey: HMOAPULCEFNNFJ-YFVPBJFGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.6, ALogP 1.81, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(O)cc4)C[C@H]3N2C1=O
InChIKey: HNEFKNCSOQRMCU-CRDRRFEFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.58, ALogP 1.5, HBA 5, HBD 3, PSA 84.91, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4C)C[C@H]3N2C1=O
InChIKey: VUHJRMSITOPODU-JELQSWKKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.61, ALogP 2.11, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(C)c4)C[C@H]3N2C1=O
InChIKey: AVBZMSWFBFFJGJ-JELQSWKKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.61, ALogP 2.11, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C)cc4)C[C@H]3N2C1=O
InChIKey: AQFHGNZPIGAZGV-JELQSWKKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.61, ALogP 2.11, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)cc4)C[C@H]3N2C1=O
InChIKey: DOFKWVQMIJUKCV-ORDMVQLLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.02, ALogP 2.45, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc(OC(C)=O)c2)cc(OC)c1OC
InChIKey: CZZTYNDRJIGRSJ-CMDGGOBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.39, ALogP 3.29, HBA 6, HBD 1, PSA 83.09, QED 0.46
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2O)cc(OC)c1OC
InChIKey: SHWUAAFOBGDVFT-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.48, ALogP 4.65, HBA 6, HBD 2, PSA 86.25, QED 0.48
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccccc2OCc2ccccc2)cc(OC)c1OC
InChIKey: HZGOYBWHHDQZAJ-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.48, ALogP 4.94, HBA 5, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): COc1cc(NC(=O)/C=C/c2c(O)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: JOSBKRVWTUAFNL-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.35, ALogP 2.98, HBA 7, HBD 2, PSA 120.16, QED 0.43
Compound (SMILES): C=CCOc1ccccc1/C=C/C(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIKey: NCUHBAKKGQGTOS-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.42, ALogP 3.93, HBA 5, HBD 1, PSA 66.02, QED 0.54
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: VMYULDNRNJJPGN-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 358.35, ALogP 3.27, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JXXHUJFYBJUFSP-RMKNXTFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 347.8, ALogP 4.02, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1O
InChIKey: WGCJLZVGECWZAI-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.38, ALogP 3.08, HBA 6, HBD 2, PSA 86.25, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: VBWWEYPTKVJYKJ-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.38, ALogP 3.08, HBA 6, HBD 2, PSA 86.25, QED 0.74
Compound (SMILES): COc1cc(NC(=O)/C=C/c2c(F)cccc2Cl)cc(OC)c1OC
InChIKey: AKDPVPNGVGXVCE-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.79, ALogP 4.16, HBA 4, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC
InChIKey: UADXDPLGODKSJD-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.48, ALogP 4.94, HBA 5, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIKey: FEOVNLRSVROGNT-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.38, ALogP 3.28, HBA 7, HBD 1, PSA 109.16, QED 0.42
Compound (SMILES): NC[C@H]1CN(c2ccccc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: QHAFQVWHYIICJK-WFASDCNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 316.35, ALogP 3.06, HBA 2, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): N#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIKey: QIPHKAKIYMTZAD-BBRMVZONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): NC[C@H]1CN(c2ccc(F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: CYPHHHKCZJTIKY-NHYWBVRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 334.34, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): NC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: OTDBHGLRLRKILV-NHYWBVRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.35, ALogP 4.08, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): COc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIKey: AKRQFSGTFVOMDX-LRDDRELGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.38, ALogP 3.07, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIKey: IWTAAQGDAJIDDF-LRDDRELGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.44, ALogP 2.46, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): NC[C@H]1CN(c2cccnc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: PRKPLTODSWOZDG-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.34, ALogP 2.46, HBA 3, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): COc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1
InChIKey: NKEXHLNBBIIVHY-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 347.37, ALogP 2.46, HBA 4, HBD 1, PSA 68.45, QED 0.92
Compound (SMILES): NC[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: LXHGSHFDDCQMDV-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.34, ALogP 3.47, HBA 3, HBD 1, PSA 59.22, QED 0.82
Compound (SMILES): N#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1
InChIKey: LQGNBFOSBXWJMN-NHYWBVRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 342.35, ALogP 2.33, HBA 4, HBD 1, PSA 83.01, QED 0.93
Compound (SMILES): NC[C@H]1CN(Cc2ccccc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: VLMRHZZWZAZTHW-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.38, ALogP 3.06, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): NC[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: VJFWRSZCAULGRE-BBRMVZONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.38, ALogP 4.07, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NC[C@H]1CN(c2ccc3ccccc3n2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: OAQMJHUCAUVBIT-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 367.4, ALogP 3.61, HBA 3, HBD 1, PSA 59.22, QED 0.77
Compound (SMILES): NC[C@H]1CN(c2nccn3cnnc23)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: PDSWDESCNDVMNN-JQWIXIFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.35, ALogP 1.5, HBA 6, HBD 1, PSA 89.41, QED 0.77
Compound (SMILES): Cc1cc(=O)n2nc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)ccc2n1
InChIKey: DXFUNWKYEDMXBV-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 399.4, ALogP 1.77, HBA 6, HBD 1, PSA 93.59, QED 0.72
Compound (SMILES): NC[C@H]1CN(CCc2ccccc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: NJWLOIBYIDEIDO-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.41, ALogP 3.1, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: WMZXPXIZBXCOTD-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 345.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)c(C)n2n1
InChIKey: HACBGESEWXAWQO-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.42, ALogP 2.72, HBA 5, HBD 1, PSA 76.52, QED 0.75
Compound (SMILES): Cc1nnc2ccc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)nn12
InChIKey: DACGYEDTOZBRRS-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 372.38, ALogP 1.81, HBA 6, HBD 1, PSA 89.41, QED 0.76
Compound (SMILES): NC[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: FMGTVKKOWLTXFH-ONGXEEELSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.35, ALogP 2.52, HBA 6, HBD 1, PSA 89.41, QED 0.65
Compound (SMILES): NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: BFZWIZMWYADBCE-ONGXEEELSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 426.35, ALogP 2.52, HBA 6, HBD 1, PSA 89.41, QED 0.65
Compound (SMILES): NC[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIKey: OQDIWJLBGXDEKC-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.41, ALogP 2.83, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): NC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JQBDYKZHPXTXJN-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.38, ALogP 2.63, HBA 3, HBD 1, PSA 59.22, QED 0.83
Compound (SMILES): Cc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)c(F)cc4F)CC3=O)c(C)n2n1
InChIKey: KARLWZPXVLEHOU-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.41, ALogP 2.86, HBA 5, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): NC[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JHZGAMPCTURDOX-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.34, ALogP 2.66, HBA 6, HBD 1, PSA 89.41, QED 0.5
Compound (SMILES): NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: YAPSZYWKLDCDIG-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.34, ALogP 2.66, HBA 6, HBD 1, PSA 89.41, QED 0.5
Compound (SMILES): NC[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: RCWJJEHGGXFFFW-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.4, ALogP 2.97, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): NC[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: RGBZYYBIBZYQFP-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.3, ALogP 3.52, HBA 3, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): Cc1cc2ncc(N3C[C@H](CN)[C@@H](c4ccc(Cl)cc4Cl)CC3=O)c(C)n2n1
InChIKey: BBXONIJPHKIUGA-BBRMVZONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 418.33, ALogP 3.75, HBA 5, HBD 1, PSA 76.52, QED 0.7
Compound (SMILES): NC[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: HGDPVMFVFMRDQT-CABZTGNLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 459.26, ALogP 3.55, HBA 6, HBD 1, PSA 89.41, QED 0.65
Compound (SMILES): NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: GZFIMLBVDHGUID-CABZTGNLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.26, ALogP 3.55, HBA 6, HBD 1, PSA 89.41, QED 0.65
Compound (SMILES): NC[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: NDSVZMNIJRLJLO-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in baculovirus expression system using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.32, ALogP 3.86, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(-c2cn(CCC3CCCC3)nn2)c1
InChIKey: JVKHKNXEQDIDAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.48, ALogP 4.37, HBA 5, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: YMPVECIMQAQHDJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor-de-Lys as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 3.84, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): [N-]=[N+]=NCC12CC3CC(CC(C3)C1)C2
InChIKey: ROYSBACOXNFZMW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using acetylated lysine as substrate incubated for 20 mins by Lineweaver-Burk double-reciprocal plot analysis
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 191.28, ALogP 3.51, HBA 1, HBD 0, PSA 48.76, QED 0.36
Compound (SMILES): [N-]=[N+]=NCc1ccccc1
InChIKey: UDLLFLQFQMACJB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 133.15, ALogP 2.5, HBA 1, HBD 0, PSA 48.76, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncccc3c2)c1F
InChIKey: XBCZFEMUKWMDTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 377.42, ALogP 4.41, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncncc3c2)c1F
InChIKey: ZTDRLJZGLOEYHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.4, ALogP 3.8, HBA 5, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncncc3c2)c1Cl
InChIKey: ZIGMTUCNRXCASG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.86, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3nccnc3c2)c1Cl
InChIKey: GTROKUYAAGLOHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.86, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(OC)c3c2)c1Cl
InChIKey: WHFIUGREDWCPSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.89, ALogP 4.33, HBA 6, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(NC)c3c2)c1Cl
InChIKey: HVIDHQMXFGTZNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.9, ALogP 4.36, HBA 6, HBD 3, PSA 96.01, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(N(C)C)c3c2)c1Cl
InChIKey: DAIDRPCAEDGHAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.93, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: ROVPPJCAODUFRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): O=C(NCc1cccc(F)c1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1=O
InChIKey: FOTGDULRKKVQKR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 519.48, ALogP 4.42, HBA 4, HBD 3, PSA 108.13, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1
InChIKey: CLNOVHQDJOWHGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.51, ALogP 4.29, HBA 5, HBD 3, PSA 117.36, QED 0.33
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc3c2=O)c1
InChIKey: LSHPEIAQUYWIQC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 531.51, ALogP 4.29, HBA 5, HBD 3, PSA 117.36, QED 0.33
Compound (SMILES): O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1=O
InChIKey: MVFYJBVXDKKCAN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 491.45, ALogP 3.87, HBA 5, HBD 3, PSA 121.27, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1=O
InChIKey: BYPLJPLCHVCJPQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 493.51, ALogP 4.41, HBA 4, HBD 3, PSA 108.13, QED 0.49
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]cc(C(=O)NCc3cccc(C(F)(F)F)c3)c(=O)c2c1
InChIKey: FDWHVVGTQPRVRJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.43, ALogP 5.45, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]cc(C(=O)NCc3cccc(Br)c3)c(=O)c2c1
InChIKey: MHXQLOCUCIATKG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.33, ALogP 5.2, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1
InChIKey: PTDUUYDNKWVSGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) by FRET assay
Measurement: IC50 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 360.46, ALogP 4.57, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): CC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)[11CH3])n1
InChIKey: SMSADWUAETZEMG-KTXUZGJCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Competitive inhibition of rat brain prolyl oligopeptidase
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 402.6, ALogP 6.02, HBA 5, HBD 0, PSA 46.34, QED 0.23
Compound (SMILES): [11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1
InChIKey: VPEGDNXHMCYFIU-JSAIGSKTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Competitive inhibition of mouse brain prolyl oligopeptidase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 343.47, ALogP 2.66, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccc(I)cc1)N1CCCC1
InChIKey: LGGATUIPMFLLJI-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of porcine prolyl oligopeptidase using Z-Gly-Pro-AMC as substrate after 60 mins by double-reciprocal plot analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.33, ALogP 3.23, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccc(I)cc1
InChIKey: APZGOHLMCILMBL-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of porcine prolyl oligopeptidase using Z-Gly-Pro-AMC as substrate after 60 mins by double-reciprocal plot analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 465.34, ALogP 3.12, HBA 3, HBD 0, PSA 64.41, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: YIMPSABTMZXATB-JUOPIZHJSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1653.67
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: SRVRRHKZRBDLEE-QRSAQNMLSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1665.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KQGQNXZXGSIODB-JRJIYONXSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1651.74
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XVEQVXXYLLINMZ-LMFUHLDESA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1638.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: IWFDPJFXFKVXAH-JRJIYONXSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1651.74
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: AOAZZDAFZGEURX-MYEXJLNDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1695.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: YTQKKSNYXPYLQF-BIQUBTCCSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 2118.22
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: YCDBUWUHYNBVAS-DNVLKPTDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1769.89
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: PSVJIVRZZFHABF-NOHYBRJVSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1726.86
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: BQVMQHODZDZZBY-DNVLKPTDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1769.89
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: CASVFIUGUJEZNK-NOHYBRJVSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1726.86
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: KQKQBZLWTVYUOW-DNVLKPTDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1769.89
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: NWTPPDRHRZTMSO-ZSWDWUKGSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1712.83
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: LVLLDNLLSGJJQI-ZSWDWUKGSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1712.83
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: WHGLEVHLDXIOSG-DNVLKPTDSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1769.89