Approved Ligands
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Zileuton, Arachidonate 5-lipoxygenase inhibitorCas#: 111406-87-2 Compound CID: 60490Formula: C11H12N2O2S Molecular Weight: 236.29IUPAC Name: 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyureaSMILES: CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)OInChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-NInChI: InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)Synonyms: FT-0601582 | MWLSOWXNZPKENC-UHFFFAOYSA-N | N-(1-BENZO(B)THIEN-2-YL-ETHYL)-N-HYDROXYUREA | N-(1-Benzo(b)thien-2-ylethy...
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Melatonin, Antagonist of 5-HT 2B receptor;Agonist of MT 1 receptor;Agonist of MT 2 receptorCas#: 73-31-4 Compound CID: 896Formula: C13H16N2O2 Molecular Weight: 232.28IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamideSMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OCInChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-NInChI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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Palbociclib, Cyclin-dependent kinase 4/cyclin D1 inhibitorCas#: 571190-30-2Formula: C24H29N7O2 Molecular Weight: 447.53IUPAC Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-oneSMILES: CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)CInChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-NInChI: InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)Synonyms: PD0332991 | PD991 | PF 00080665 | PF-00080665 | PF00080665 | 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl...
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Abemaciclib, Cyclin-dependent kinase 6 inhibitorCas#: 1231929-97-7 Compound CID: 46220502Formula: C27H32F2N8 Molecular Weight: 506.59IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amineSMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)FInChIKey: UZWDCWONPYILKI-UHFFFAOYSA-NInChI: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)Synonyms: L01XE50 | 5-(4-ethylpiperazin-1-ylmethyl)pyridin-2-yl)-(5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-3H-benzimidazol-5-y...
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Pitolisant, Histamine H3 receptor inverse agonistCas#: 362665-56-3 Compound CID: 9948102Formula: C17H26ClNO Molecular Weight: 295.85IUPAC Name: 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidineSMILES: C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)ClInChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-NInChI: InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2Synonyms: 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine | NNACHAUCXXVJSP-UHFFFAOYSA-N | Pitolisant | DB11642 | NSC-523123 |...
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Ribociclib, Cyclin-dependent kinase 6 inhibitorCas#: 1211441-98-3 Compound CID: 44631912Formula: C23H30N8O Molecular Weight: 434.5IUPAC Name: 7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamideSMILES: CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-NInChI: InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)Synonyms: Cambridge id 5121815 | DB11730 | Q27088552 | AC-30029 | Ribociclib [INN] | 6ZZ | BCP08804 | SW220101-1 | FT-0700117 |...
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Palbociclib, Cyclin-dependent kinase 4/cyclin D1 inhibitorCas#: 571190-30-2Formula: C24H29N7O2 Molecular Weight: 447.53IUPAC Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-oneSMILES: CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)CInChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-NInChI: InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)Synonyms: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | Palbociclib-...
