Approved Ligands
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Fondaparinux sodium, Antithrombin-III activatorCas#: 114870-03-0 Compound CID: 636380Formula: C31H43N3Na10O49S8 Molecular Weight: 1728.08IUPAC Name: decasodium;(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylateSMILES: COC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]InChIKey: XEKSTYNIJLDDAZ-JASSWCPGSA-DInChI: InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1Synonyms: FONDAPARINUX SODIUM [JAN] | GSK-576428 | IC-851589 | X0Q6N9USOZ | fondaparinux sodique | Xantidar | decasodium 6-[6-[...
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Heparin sodium salt, Activator of serpin family C member 1Cas#: 9041-08-1 Compound CID: 118989588IUPAC Name: sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolateSMILES: C1N(CN(CN1CCO)CC[O-])CCO.[Na+]InChIKey: YOMTXLQWRQUKAK-UHFFFAOYSA-NInChI: InChI=1S/C9H20N3O3.Na/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15;/h13-14H,1-9H2;/q-1;+1Synonyms: Heparin, sodium salt | PD056845 | sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolate | Heparin sodium ...
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MetyraponeCas#: 54-36-4 Compound CID: 4174Formula: C14H14N2O Molecular Weight: 226.27IUPAC Name: 2-methyl-1,2-dipyridin-3-ylpropan-1-oneSMILES: CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-NInChI: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3Synonyms: AMY832 | Metopiron | METOPIRONE (TN) | METYRAPONE [INN] | Metroprione | Methopyrinine | metyrapone | Tox21_110323_1 |...
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Heparin sodiumCas#: 9041-08-1 Compound CID: 118989588IUPAC Name: sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolateSMILES: C1N(CN(CN1CCO)CC[O-])CCO.[Na+]InChIKey: YOMTXLQWRQUKAK-UHFFFAOYSA-NInChI: InChI=1S/C9H20N3O3.Na/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15;/h13-14H,1-9H2;/q-1;+1Synonyms: Heparin, sodium salt | PD056845 | sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolate | Heparin sodium ...
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Heparin sodium saltCas#: 9041-08-1 Compound CID: 118989588IUPAC Name: sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolateSMILES: C1N(CN(CN1CCO)CC[O-])CCO.[Na+]InChIKey: YOMTXLQWRQUKAK-UHFFFAOYSA-NInChI: InChI=1S/C9H20N3O3.Na/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15;/h13-14H,1-9H2;/q-1;+1Synonyms: Heparin, sodium salt | PD056845 | sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolate | Heparin sodium ...
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Enoxaparin sodium, Activator of serpin family C member 1Cas#: 679809-58-6 Compound CID: 72679307IUPAC Name: tetrasodium;2-[5-acetamido-6-[4-[5-acetamido-6-[2-carboxylato-4,5-dihydroxy-6-[[3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-2-(hydroxymethyl)-4-methyloxan-3-yl]oxy-6-carboxylato-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylateSMILES: CC1C(C(OC(C1OC2CC(C(C(C2O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C=C(O4)C(=O)[O-])O)O)O)NC(=O)C)C(=O)[O-])CO)OC5C(C(C(OC5C(=O)[O-])OC6C7COC(O7)C(C6O)NS(=O)(=O)[O-])O)O)NC(=O)C.[Na+].[Na+].[Na+].[Na+]InChIKey: CIJQTPFWFXOSEO-UHFFFAOYSA-JInChI: InChI=1S/C42H63N3O35S2.4Na/c1-9-19(43-10(2)47)39(79-33-27(55)28(56)42(80-34(33)37(61)62)78-31-17-7-69-38(74-17)21(25(31)53)45-81(63,64)65)73-16(6-46)29(9)71-14-4-12(35(57)58)30(26(54)23(14)51)76-40-20(44-11(3)48)24(52)32(18(75-40)8-70-82(66,67)68)77-41-22(50)13(49)5-15(72-41)36(59)60;;;;/h5,9,12-14,16-34,38-42,45-46,49-56H,4,6-8H2,1-3H3,(H,43,47)(H,44,48)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4Synonyms: Enoxaparin sodium | B0046-068182 | tetrasodium;2-[5-acetamido-6-[4-[5-acetamido-6-[2-carboxylato-4,5-dihydroxy-6-[[3-...
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Fadrozole (CGS16949A), Inhibitor of CYP11B1;Inhibitor of CYP11B2;Inhibitor of CYP19A1Cas#: 102676-47-1 Compound CID: 59693Formula: C14H13N3 Molecular Weight: 223.27IUPAC Name: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrileSMILES: C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#NInChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-NInChI: InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2Synonyms: (Rac)-FAD286 | CGS 16949A free base
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Heparin sodium saltCas#: 9041-08-1 Compound CID: 118989588IUPAC Name: sodium;2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanolateSMILES: C1N(CN(CN1CCO)CC[O-])CCO.[Na+]InChIKey: YOMTXLQWRQUKAK-UHFFFAOYSA-NInChI: InChI=1S/C9H20N3O3.Na/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15;/h13-14H,1-9H2;/q-1;+1Synonyms: Heparin, sodium salt|9041-08-1|Nadroparin Sodium|Heparin sodium salt (MW 15kDa)|sodium;2-[3,5-bis(2-hydroxyethyl)-1,3...
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MetyraponeCas#: 54-36-4 Compound CID: 4174Formula: C14H14N2O Molecular Weight: 226.27IUPAC Name: 2-methyl-1,2-dipyridin-3-ylpropan-1-oneSMILES: CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-NInChI: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3Synonyms: metyrapone|54-36-4|2-Methyl-1,2-di-3-pyridyl-1-propanone|Metopirone|Methopyrapone|Metopiron|Methapyrapone|Methopirapo...
