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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RapamycinCas#: 53123-88-9Formula: C51H79NO13 Molecular Weight: 914.19IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneSMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OCInChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-NInChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1Synonyms: AY 22989 | AY-22989 | CHEBI:9168 | EC 610-965-5 | HMS2089A21 | RAPA | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,...
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Pimecrolimus, FK506-binding protein 1A inhibitorCas#: 137071-32-0 Compound CID: 6509979Formula: C43H68ClNO11 Molecular Weight: 810.45IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetroneSMILES: CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)CInChIKey: KASDHRXLYQOAKZ-XDSKOBMDSA-NInChI: InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1Synonyms: D11AX15 | CHEBI:135888 | DTXSID001024182 | Pimecrolimus | SDZ-ASM 981
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Tacrolimus(FK506)Cas#: 104987-11-3 Compound CID: 445643Formula: C44H69NO12 Molecular Weight: 804.02IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetroneSMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OCInChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-NInChI: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1Synonyms: (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one;Dihydroactinidiolide | CHEBI:93221 | DB00864 | HMS1792O21 | UN...
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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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Pimecrolimus, FK506-binding protein 1A inhibitorCas#: 137071-32-0 Compound CID: 6509979Formula: C43H68ClNO11 Molecular Weight: 810.45IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetroneSMILES: CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)CInChIKey: KASDHRXLYQOAKZ-XDSKOBMDSA-NInChI: InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1Synonyms: D11AX15 | CHEBI:135888 | DTXSID001024182 | Pimecrolimus | 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,2...
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Tacrolimus（anhydrous）(FK506), Inhibitor of FKBP prolyl isomerase 1A;Activator of TRPM8Cas#: 104987-11-3 Compound CID: 445643Formula: C44H69NO12 Molecular Weight: 804.02IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetroneSMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OCInChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-NInChI: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1Synonyms: (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one;Dihydroactinidiolide | CHEBI:93221 | DB00864 | HMS1792O21 | UN...
