Approved Ligands
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Chlorpromazine, D2-like dopamine receptor antagonistCas#: 50-53-3 Compound CID: 2726Formula: C17H19ClN2S Molecular Weight: 318.9IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amineSMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)ClInChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-NInChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3Synonyms: Ampliactil | chlorpromazine | Clorpromazina | Chlordelazin | HL 5746 | NSC-226514 | Cromedazine | Fraction AB | 2-chl...
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Loxapine, Serotonin 2c (5-HT2c) receptor antagonistCas#: 1977-10-2 Compound CID: 3964Formula: C18H18ClN3O Molecular Weight: 327.81IUPAC Name: 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepineSMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)ClInChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-NInChI: InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3Synonyms: AB00053735_16 | Cloxazepine | DTXCID903229 | NCGC00021145-07 | PDSP1_001058 | SCHEMBL94146 | NCGC00021145-05 | NCGC00...
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MK-4827 (Niraparib), Poly [ADP-ribose] polymerase-1 inhibitorCas#: 1038915-60-4 Compound CID: 24958200Formula: C19H20N4O Molecular Weight: 320.39IUPAC Name: 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamideSMILES: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)NInChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-NInChI: InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1Synonyms: 2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide | 1038915-60-4 | STL556264 | LABETALOL [WHO-DD] | DTXCID8068...
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Pramipexole, Agonist of D 2 receptor;Agonist of D 3 receptorCas#: 104632-26-0 Compound CID: 119570Formula: C10H17N3S Molecular Weight: 211.33IUPAC Name: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamineSMILES: CCCNC1CCC2=C(C1)SC(=N2)NInChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-NInChI: InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1Synonyms: (-) Pramipexole | 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, (6S)- | CHEBI:8356 | NCGC00167441-03 | MLS...
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Dasatinib, Bcr/Abl fusion proteinCas#: 302962-49-8 Compound CID: 3062316Formula: C22H26ClN7O2S Molecular Weight: 488.01IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamideSMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOInChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-NInChI: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)Synonyms: BMS 354825 | AR-270/43507994 | Dasatinib (JAN/INN) | HMS3744C11 | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHY...
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Aripiprazole, Serotonin 2a (5-HT2a) receptor antagonistCas#: 129722-12-9 Compound CID: 60795Formula: C23H27Cl2N3O2 Molecular Weight: 448.39IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-oneSMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)ClInChIKey: CEUORZQYGODEFX-UHFFFAOYSA-NInChI: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)Synonyms: 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril | Aripiprazole [USAN:INN:BAN] | Aripiprazol...
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Asenapine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptorCas#: 65576-45-6 Compound CID: 163091Formula: C17H16ClNO Molecular Weight: 285.77IUPAC Name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaeneSMILES: CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24InChIKey: VSWBSWWIRNCQIJ-HUUCEWRRSA-NInChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1Synonyms: CHEBI:71253 | AB01274757_02 | (S,S)-asenapine | ASENAPINE [INN] | DTXCID3028974 | rac-(3aR,12bR)-5-chloro-2-methyl-2,...
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Ibrutinib (PCI-32765), Tyrosine-protein kinase BTK inhibitorCas#: 936563-96-1 Compound CID: 24821094Formula: C25H24N6O2 Molecular Weight: 440.5IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-oneSMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NInChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-NInChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1Synonyms: PCI32765 | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one | 1...
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Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;ICas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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4-(2-Aminoethyl)benzene-1,2-diol, Agonist of D 1 receptor;Agonist of D 2 receptor;Agonist of D 3 receptor;Agonist of D 4 receptor;Agonist of D 5 receptorCas#: 51-61-6 Compound CID: 681Formula: C8H11NO2 Molecular Weight: 153.18IUPAC Name: 4-(2-aminoethyl)benzene-1,2-diolSMILES: C1=CC(=C(C=C1CCN)O)OInChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-NInChI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2Synonyms: dopamine | 3-Hydroxytyramine | Oxytyramine
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Amoxapine, Dopamine receptor antagonistCas#: 14028-44-5 Compound CID: 2170Formula: C17H16ClN3O Molecular Weight: 313.78IUPAC Name: 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepineSMILES: C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)ClInChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-NInChI: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2Synonyms: amoxapine|14028-44-5|Asendin|Demolox|Moxadil|Amoxan|Desmethylloxapin|Amoxapinum|Amoxapina|Amoxepine|CL-67772|CL 67772...
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Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitorCas#: 380843-75-4 Compound CID: 5328940Formula: C26H29Cl2N5O3 Molecular Weight: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
![, Poly [ADP-ribose] polymerase-1 inhibitor](https://mgt-en.env.aladdin-e.com/media/catalog/product/cache/23f8920b7729a4eae9ddb5887ff6bf23/M/1/M127627.jpg)
