Approved Ligands
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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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Diltiazem, Channel blocker of 5-HT 3A;Channel blocker of Ca v1.1;Channel blocker of Ca v1.2;Channel blocker of Ca v1.3;Channel blocker of Ca v1.4;Channel blocker of K v1.1;Channel blocker of K v1.2;Channel blocker of K v1.5;Channel blocker of K v1.7;Channel blockerCas#: 42399-41-7 Compound CID: 39186Formula: C22H26N2O4S Molecular Weight: 414.52IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetateSMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OCInChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-NInChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1Synonyms: diltiazem | NCGC00024309-02 | tetrahydrobenzo | DILTIAZEM [INN] | Diltiazemum (INN-Latin) | [(2S,3S)-5-(2-dimethylami...
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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...
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Pirenzepine, Muscarinic acetylcholine receptor M1 antagonistCas#: 28797-61-7 Compound CID: 4848Formula: C19H21N5O2 Molecular Weight: 351.4IUPAC Name: 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-oneSMILES: CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-NInChI: InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)Synonyms: Tox21_110239_1 | BRN 0628987 | ACI-91 | FT-0600051 | KBio3_002445 | NCGC00015836-03 | NCGC00015836-05 | HY-17037A | K...
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Propafenone, Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Channel blocker of K v1.5Cas#: 54063-53-5 Compound CID: 4932Formula: C21H27NO3 Molecular Weight: 341.44IUPAC Name: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-oneSMILES: CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)OInChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-NInChI: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3Synonyms: propafenone|54063-53-5|Rythmol|Propafenona|Propafenonum|Propafenonum [INN-Latin]|Propafenona [INN-Spanish]|Propafenon...
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Propafenone, Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Channel blocker of K v1.5Cas#: 54063-53-5 Compound CID: 4932Formula: C21H27NO3 Molecular Weight: 341.44IUPAC Name: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-oneSMILES: CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)OInChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-NInChI: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3Synonyms: AB00053687-14 | CHEBI:63619 | PROPAFENONE [WHO-DD] | A829936 | KBio2_002092 | NCGC00015819-10 | KBioGR_000817 | FT-06...
