Approved Ligands
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BYL719, PI3-kinase p110-alpha subunit inhibitorCas#: 1217486-61-7 Compound CID: 56649450Formula: C19H22F3N5O2S Molecular Weight: 441.47IUPAC Name: (2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamideSMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)FInChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-NInChI: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1Synonyms: (2s)-N~1~-{4-Methyl-5-[2-(1,1,1-Trifluoro-2-Methylpropan-2-Yl)pyridin-4-Yl]-1,3-Thiazol-2-Yl}pyrrolidine-1,2-Dicarbox...
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Duvelisib (IPI-145, INK1197), PI3-kinase p110-delta subunit inhibitorCas#: 1201438-56-3 Compound CID: 50905713Formula: C22H17ClN6O Molecular Weight: 416.86IUPAC Name: 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-oneSMILES: CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-NInChI: InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1Synonyms: CHEBI:131169 | compound 4904 (Patent US8193182) | 610V23S0JI | DTXCID2075188 | 1201438-56-3 | 8-Chloro-2-phenyl-3-((1...
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CAL-101, PI3-kinase p110-delta subunit inhibitorCas#: 870281-82-6 Compound CID: 11625818Formula: C22H18FN7O Molecular Weight: 415.43IUPAC Name: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-oneSMILES: CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-NInChI: InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1Synonyms: AMY9239 | GS-11CAL-101 | IC489666 | 5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone | HSD...
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Montelukast, Antagonist of CysLT 1 receptor;Antagonist of GPR17Cas#: 158966-92-8 Compound CID: 5281040Formula: C35H36ClNO3S Molecular Weight: 586.18IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acidSMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)OInChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-NInChI: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1Synonyms: Montelukast- Bio-X | BDBM50052024 | BIDD:GT0394 | (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-...
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Montelukast, Antagonist of CysLT 1 receptor;Antagonist of GPR17Cas#: 158966-92-8 Compound CID: 5281040Formula: C35H36ClNO3S Molecular Weight: 586.18IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acidSMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)OInChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-NInChI: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1Synonyms: montelukast|158966-92-8|Singulair|Brondilat|Aerokast|142522-28-9|UNII-MHM278SD3E|MHM278SD3E|Montelukast (INN)|(R-(E))...
