Approved Ligands
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Zofenopril-d5, Inhibitor of Angiotensin-converting enzymeCas#: 81872-10-8 unlabeled Compound CID: 92400Formula: C₂₂H₁₈D₅NO₄S₂ Molecular Weight: 434.58IUPAC Name: (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acidSMILES: CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)O)SC3=CC=CC=C3InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-NInChI: InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1Synonyms: SCHEMBL37298 | SQ-26900 | HY-108321 | NCGC00167455-01 | Spectrum3_001305 | Zofenopril (INN) | Zofenoprilum | BDBM5008...
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Olaparib (AZD2281, Ku-0059436), PARP 1, 2 and 3 inhibitorCas#: 763113-22-0 Compound CID: 23725625Formula: C24H23FN4O3 Molecular Weight: 434.46IUPAC Name: 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-oneSMILES: C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)FInChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-NInChI: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)Synonyms: KU-0059436 | KU0059436 | KU-0059436 | 4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1...
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MK-4827 (Niraparib), Poly [ADP-ribose] polymerase-1 inhibitorCas#: 1038915-60-4 Compound CID: 24958200Formula: C19H20N4O Molecular Weight: 320.39IUPAC Name: 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamideSMILES: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)NInChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-NInChI: InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1Synonyms: 2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide | 1038915-60-4 | STL556264 | LABETALOL [WHO-DD] | DTXCID8068...
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Perindoprilat, Inhibitor of Angiotensin-converting enzymeCas#: 95153-31-4 Compound CID: 72022Formula: C17H28N2O5 Molecular Weight: 340.41IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acidSMILES: CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OInChIKey: ODAIHABQVKJNIY-PEDHHIEDSA-NInChI: InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1Synonyms: Discontinued. Please see P287531 or P287535 or P287585. | Q27088302 | ODAIHABQVKJNIY-PEDHHIEDSA-N | PERINDOPRILAT [IN...
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BMN 673, Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly(ADP-ribose) polymerase 2Cas#: 1207456-01-6 Compound CID: 135565082Formula: C19H14F2N6O Molecular Weight: 380.35IUPAC Name: (11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-oneSMILES: CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)FInChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-NInChI: InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1Synonyms: BMN673 | BMN-673 | Talazoparib | (11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-tr...
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Perindopril, Inhibitor of Angiotensin-converting enzymeCas#: 82834-16-0 Compound CID: 107807Formula: C19H32N2O5 Molecular Weight: 368.47IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acidSMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OInChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-NInChI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1Synonyms: MFCD00055081 | Tox21_113087 | DB03260 | BSPBio_003206 | ethyl N-((2S)-1-((2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-y...
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Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;ICas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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Trandolapril, Angiotensin-converting enzyme inhibitorCas#: 87679-37-6 Compound CID: 5484727Formula: C24H34N2O5 Molecular Weight: 430.55IUPAC Name: (2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acidSMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)OInChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-NInChI: InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1Synonyms: D00383 | SR-02000000917 | Tox21_113152 | 1H-Indole-2-carboxylic acid, 1-((2S)-2-((1-(ethoxycarbonyl)-3-phenylpropyl)a...
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Imidaprilat, Inhibitor of Angiotensin-converting enzymeCas#: 89371-44-8 Compound CID: 5464344Formula: C18H23N3O6 Molecular Weight: 377.39IUPAC Name: (4S)-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acidSMILES: CC(C(=O)N1C(CN(C1=O)C)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)OInChIKey: VFAVNRVDTAPBNR-UBHSHLNASA-NInChI: InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13-,14-/m0/s1Synonyms: 3-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid | 4-Imidazolidinecarb...
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Enalaprilat, Inhibitor of Angiotensin-converting enzymeCas#: 76420-72-9 Compound CID: 5462501Formula: C18H28N2O7 Molecular Weight: 384.42IUPAC Name: (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acidSMILES: CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)OInChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-NInChI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1Synonyms: AB00698268_09 | Enalaprilat,(S) | L-PROLINE, 1-(N-(1-CARBOXY-3-PHENYLPROPYL)-L-ALANYL)-, (S)- | NCGC00164593-02 | DTX...
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Quinaprilat, Inhibitor of Angiotensin-converting enzymeCas#: 82768-85-2 Compound CID: 107994Formula: C23H26N2O5 Molecular Weight: 410.46IUPAC Name: (3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acidSMILES: CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)OInChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-NInChI: InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1Synonyms: QUINAPRILAT [WHO-DD] | NSC 759825 | AB01563002_01 | UNII-GXA8FP6Y9C | Pharmakon1600-01505455 | CHEBI:140296 | HMS3264...
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Benazepril Free base, Inhibitor of Angiotensin-converting enzymeCas#: 86541-75-5 Compound CID: 5362124Formula: C24H28N2O5 Molecular Weight: 424.49IUPAC Name: 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acidSMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)OInChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-NInChI: InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1Synonyms: BIDD:GT0800 | Benazepril [INN:BAN] | Spectrum3_001674 | DTXSID5022645 | s5938 | UNII-3S489RFX0J | 2-[(3S)-3-[[(1S)-1-...
![, Poly [ADP-ribose] polymerase-1 inhibitor](https://mgt-en.env.aladdin-e.com/media/catalog/product/cache/23f8920b7729a4eae9ddb5887ff6bf23/M/1/M127627.jpg)
