Approved Ligands
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Vildagliptin (LAF-237), Dipeptidyl peptidase IV inhibitorCas#: 274901-16-5 Compound CID: 6918537Formula: C17H25N3O2 Molecular Weight: 303.4IUPAC Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrileSMILES: C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#NInChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-NInChI: InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1Synonyms: (2S)-1-{2-[(3-Hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile | (2S)-{((3-Hydroxyadamantan-1-yl)amino)ace...
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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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Sildenafil, Inhibitor of ABCC5;Inhibitor of OATP1B3;Inhibitor of OATP2B1;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 6CCas#: 139755-83-2 Compound CID: 135398744Formula: C22H30N6O4S Molecular Weight: 474.58IUPAC Name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-oneSMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)CInChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-NInChI: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)Synonyms: SMR004703325 | Sildenafil- Bio-X | DTXCID003579 | G04BE03 | HSDB 7305 | Spectrum3_001892 | UK-92480 | sildenafilum | ...
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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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Teneligliptin, Dipeptidyl peptidase IV inhibitorCas#: 760937-92-6 Compound CID: 11949652Formula: C22H30N6OS Molecular Weight: 426.58IUPAC Name: [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanoneSMILES: CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5InChIKey: WGRQANOPCQRCME-PMACEKPBSA-NInChI: InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1Synonyms: TENELIGLIPTIN [WHO-DD] | 3-methylbutyl (2E)-3-phenylacrylate | Teliglietin | TENELIGLIPTIN [MI] | [(2S,4S)-4-[4-(5-me...
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Saxagliptin, Inhibitor of dipeptidyl peptidase 4Cas#: 361442-04-8 Compound CID: 11243969Formula: C18H25N3O2 Molecular Weight: 315.41IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrileSMILES: C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)NInChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-NInChI: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1Synonyms: 2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL), (1S,3S,5...
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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...
