Approved Ligands
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Iloprost, Prostanoid IP receptor agonistCas#: 78919-13-8 Compound CID: 5311181Formula: C22H32O4 Molecular Weight: 360.49IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acidSMILES: CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)OInChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-NInChI: InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1Synonyms: EX-A6213 | SR-05000001498 | BDBM23954 | E-1030 | JED5K35YGL | SR-05000001498-2 | Ventavis | DB01088 | ZK-36374 | EX-A...
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Prostaglandin E1, Prostanoid EP2 receptor agonistCas#: 745-65-3 Compound CID: 5280723Formula: C20H34O5 Molecular Weight: 354.48IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acidSMILES: CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)OInChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-NInChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1Synonyms: (-)-Prostaglandin E1 | Prostaglandin E1alpha | AI3-62116 | Prostandin | Prostivas | U 10136 | ALPROSTADIL [VANDF] | H...
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Dasatinib, Bcr/Abl fusion proteinCas#: 302962-49-8 Compound CID: 3062316Formula: C22H26ClN7O2S Molecular Weight: 488.01IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamideSMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOInChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-NInChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)Synonyms: BMS 354825 | AR-270/43507994 | Dasatinib (JAN/INN) | HMS3744C11 | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHY...
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alpha-methyl-L-tyrosine, Tyrosine 3-hydroxylase inhibitorCas#: 672-87-7 Compound CID: 441350Formula: C10H13NO3 Molecular Weight: 195.22IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acidSMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)NInChIKey: NHTGHBARYWONDQ-JTQLQIEISA-NInChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
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α-Methyl-L-tyrosineCas#: 672-87-7 Compound CID: 441350Formula: C10H13NO3 Molecular Weight: 195.22IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acidSMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)NInChIKey: NHTGHBARYWONDQ-JTQLQIEISA-NInChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
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Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitorCas#: 380843-75-4 Compound CID: 5328940Formula: C26H29Cl2N5O3 Molecular Weight: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
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Misoprostol, Prostanoid EP3 receptor agonistCas#: 59122-46-2 Compound CID: 5282381Formula: C22H38O5 Molecular Weight: 382.53IUPAC Name: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoateSMILES: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)OInChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-NInChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1Synonyms: misoprostol|59122-46-2|Cytotec|Isprelor|Misoprostolum|Misoprost|Misoprostil|Misotol|SC-29333|Misogon|Misotac|Misopros...
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Misoprostol, Prostanoid EP3 receptor agonistCas#: 59122-46-2 Compound CID: 5282381Formula: C22H38O5 Molecular Weight: 382.53IUPAC Name: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoateSMILES: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)OInChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-NInChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1Synonyms: Cytotec (TN) | Isprelor | (+-)-Methyl (1R,2R,3R)-3-hydroxy-2-((E)-(4RS)-4-hydroxy-4-methyl-1-octenyl)-5-oxocyclopenta...
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Prostaglandin E₂, Prostaglandin E2 receptor agonistCas#: 363-24-6 Compound CID: 5280360Formula: C20H32O5 Molecular Weight: 352.47IUPAC Name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acidSMILES: CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)OInChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-NInChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1Synonyms: (E,2R,3R)-7-[3-hydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]-5-oxocyclopentyl]-5-heptenoic acid | l-Prostaglandin E2 | Prost...
