Approved Ligands
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Obeticholic acid, Bile acid receptor FXR agonistCas#: 459789-99-2 Compound CID: 447715Formula: C26H44O4 Molecular Weight: 420.63IUPAC Name: (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)OInChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-NInChI: InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1Synonyms: 6-ECDCA | INT-747 | 6-Ethylchenodeoxycholic acid | 6-Ethyl-3α,7α-dihydroxycholan-24-oic Acid | OCA | (3α,5β, 6α,7α)-6...
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FASUDIL, Rho-associated protein kinase inhibitorCas#: 103745-39-7 Compound CID: 3547Formula: C14H17N3O2S Molecular Weight: 291.37IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinolineSMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-NInChI: InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2Synonyms: KBio3_000841 | 5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline | 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL...
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KD025 (SLx-2119), Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2Cas#: 911417-87-3 Compound CID: 11950170Formula: C26H24N6O2 Molecular Weight: 452.51IUPAC Name: 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamideSMILES: CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-NInChI: InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)Synonyms: SLx 2119 | 2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide | CS-0776 | D-erythro-C18-Sp...
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Chenodeoxycholic acid, Agonist of Farnesoid X receptor;Antagonist of FPR1;Agonist of GPBA receptorCas#: 474-25-9Formula: C24H40O4 Molecular Weight: 392.58IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-NInChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1Synonyms: (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)p...
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KD025 (SLx-2119), Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2Cas#: 911417-87-3 Compound CID: 11950170Formula: C26H24N6O2 Molecular Weight: 452.51IUPAC Name: 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamideSMILES: CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-NInChI: InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)Synonyms: 911417-87-3|Belumosudil|SLx-2119|KD-025|KD025|2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylace...
