Approved Ligands
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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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Dipyridamole, 3',5'-cyclic phosphodiesterase inhibitorCas#: 58-32-2 Compound CID: 3108Formula: C24H40N8O4 Molecular Weight: 504.63IUPAC Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanolSMILES: C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCOInChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-NInChI: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2Synonyms: (3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)3-[(1E)-...
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Vardenafil hydrochloride Trihydrate, Inhibitor of phosphodiesterase 5ACas#: 224785-90-4 Compound CID: 135400189Formula: C23H32N6O4S Molecular Weight: 488.60IUPAC Name: 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-oneSMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)CInChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-NInChI: InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)Synonyms: Levitra | Vivanza | Vardenafil hydrochloride
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Tadalafil, Phosphodiesterase 5A inhibitorCas#: 171596-29-5 Compound CID: 110635Formula: C22H19N3O4 Molecular Weight: 389.4IUPAC Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dioneSMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-NInChI: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1Synonyms: Trans-tadalafil | ADCIRCA | ICOS 351 | Tadalafilo | Ic351 | IC-351 | Tadalafil mylan | (6R,12aR)-6-(1,3-benzodioxol-5...
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6-Propyl-2-thiouracil, Thyroid peroxidase inhibitorCas#: 51-52-5 Compound CID: 657298Formula: C7H10N2OS Molecular Weight: 170.23IUPAC Name: 6-propyl-2-sulfanylidene-1H-pyrimidin-4-oneSMILES: CCCC1=CC(=O)NC(=S)N1InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-NInChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)Synonyms: BSPBio_000387 | PROPYLTHIOURACIL [IARC] | PROPYLTHIOURACIL [EP MONOGRAPH] | Propylthiouracil; 2,3-dihydro-6-propyl-2-...
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Rucaparib, PARP 1, 2 and 3 inhibitorCas#: 283173-50-2 Compound CID: 9931954Formula: C19H18FN3O Molecular Weight: 323.36IUPAC Name: 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-oneSMILES: CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-NInChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)Synonyms: Kinome_3180 | Rucaparib free base | 8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-...
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Rucaparib, PARP 1, 2 and 3 inhibitorCas#: 283173-50-2 Compound CID: 9931954Formula: C19H18FN3O Molecular Weight: 323.36IUPAC Name: 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-oneSMILES: CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-NInChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)Synonyms: RUCAPARIB|283173-50-2|AG-14447|Rucaparib free base|Rucaparib (free base)|UNII-8237F3U7EH|Kinome_3180|8237F3U7EH|8-Flu...
