Approved Ligands
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Iloprost, Prostanoid IP receptor agonistCas#: 78919-13-8 Compound CID: 5311181Formula: C22H32O4 Molecular Weight: 360.49IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acidSMILES: CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)OInChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-NInChI: InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1Synonyms: EX-A6213 | SR-05000001498 | BDBM23954 | E-1030 | JED5K35YGL | SR-05000001498-2 | Ventavis | DB01088 | ZK-36374 | EX-A...
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Prostaglandin E1, Prostanoid EP2 receptor agonistCas#: 745-65-3 Compound CID: 5280723Formula: C20H34O5 Molecular Weight: 354.48IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acidSMILES: CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)OInChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-NInChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1Synonyms: (-)-Prostaglandin E1 | Prostaglandin E1alpha | AI3-62116 | Prostandin | Prostivas | U 10136 | ALPROSTADIL [VANDF] | H...
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Cyclosporin A, Cyclophilin A modulatorCas#: 59865-13-3 Compound CID: 5284373Formula: C62H111N11O12 Molecular Weight: 1202.61IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undeconeSMILES: CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)CInChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-NInChI: InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1Synonyms: Cicloral (antibiotic) | cyclosporine | CYCLOSPORINE [HSDB] | Cyclosporine [USAN:USP] | CYCLOSPORINE [VANDF] | Prestwi...
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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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Paclitaxel, Agonist of Pregnane X receptor;Agonist of TLR4;Inhibitor of tubulin beta class ICas#: 33069-62-4 Compound CID: 36314Formula: C47H51NO14 Molecular Weight: 853.91IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateSMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CInChIKey: RCINICONZNJXQF-MZXODVADSA-NInChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1Synonyms: NSC125973 | NSC-125973 | Onxal | ORAXOL COMPONENT PACLITAXEL | Pacliex | (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R...
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Losartan, Antagonist of AT 1 receptorCas#: 114798-26-4 Compound CID: 3961Formula: C22H23ClN6O Molecular Weight: 422.92IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolSMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)ClInChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-NInChI: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)Synonyms: (2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazol-5-yl)methanol | GTPL3941 | 2-butyl-4-chl...
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Losartan, Antagonist of AT 1 receptorCas#: 114798-26-4 Compound CID: 3961Formula: C22H23ClN6O Molecular Weight: 422.92IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolSMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)ClInChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-NInChI: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)Synonyms: losartan|114798-26-4|DUP 89|allisartan|Angizaar|Losartic|Hyzaar|Cozaar|Lozap|LOSARTAN POTASSIUM|CHEBI:6541|DUP-89|DTX...
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Misoprostol, Prostanoid EP3 receptor agonistCas#: 59122-46-2 Compound CID: 5282381Formula: C22H38O5 Molecular Weight: 382.53IUPAC Name: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoateSMILES: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)OInChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-NInChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1Synonyms: misoprostol|59122-46-2|Cytotec|Isprelor|Misoprostolum|Misoprost|Misoprostil|Misotol|SC-29333|Misogon|Misotac|Misopros...
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Misoprostol, Prostanoid EP3 receptor agonistCas#: 59122-46-2 Compound CID: 5282381Formula: C22H38O5 Molecular Weight: 382.53IUPAC Name: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoateSMILES: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)OInChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-NInChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1Synonyms: Cytotec (TN) | Isprelor | (+-)-Methyl (1R,2R,3R)-3-hydroxy-2-((E)-(4RS)-4-hydroxy-4-methyl-1-octenyl)-5-oxocyclopenta...
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Prostaglandin E₂, Prostaglandin E2 receptor agonistCas#: 363-24-6 Compound CID: 5280360Formula: C20H32O5 Molecular Weight: 352.47IUPAC Name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acidSMILES: CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)OInChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-NInChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1Synonyms: (E,2R,3R)-7-[3-hydroxy-2-[(3S)-(3-hydroxy-1-octenyl)]-5-oxocyclopentyl]-5-heptenoic acid | l-Prostaglandin E2 | Prost...
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1,2,3,4-Tetrahydroacridin-9-amine, Inhibitor of acetylcholinesterase (Cartwright blood group);Inhibitor of butyrylcholinesterase;Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptorCas#: 321-64-2 Compound CID: 1935Formula: C13H14N2 Molecular Weight: 198.26IUPAC Name: 1,2,3,4-tetrahydroacridin-9-amineSMILES: C1CCC2=NC3=CC=CC=C3C(=C2C1)NInChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-NInChI: InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)Synonyms: Acridine, 9-amino-1,2,3,4-tetrahydro- | KBioGR_001337 | NCGC00015054-06 | SY138494 | Tetrahydroaminoacridine | Acridi...
