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Compile Data Set for Download or QSAR

Found 65 hits Enz. Inhib. hit(s) with all data for entry = 50048160   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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1n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206864
PNG
(CHEMBL3903916)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3F)n2)n[nH]1
Show InChI InChI=1S/C19H19FN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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<1n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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<1n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206863
PNG
(CHEMBL3966303)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3)n2)n[nH]1
Show InChI InChI=1S/C19H20N6O/c1-13-10-17(22-18-11-14(2)24-25-18)23-19(16(13)12-20)21-8-9-26-15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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2n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
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4n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Ras-related protein Rab-7L1


(Homo sapiens)
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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4n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora 2 kinase (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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4n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206857
PNG
(CHEMBL3922893)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccn3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-15(22-16-10-13(2)24-25-16)23-18(14(12)11-19)21-7-8-26-17-5-3-4-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
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6n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
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6n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206862
PNG
(CHEMBL3967136)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1
Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)
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10n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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10n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora 1 kinase (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
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29n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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79n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of YES (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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80n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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80n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of FYN (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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480n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of cSRC (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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490n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of LYN (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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590n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a<200n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206864
PNG
(CHEMBL3903916)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3F)n2)n[nH]1
Show InChI InChI=1S/C19H19FN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206857
PNG
(CHEMBL3922893)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccn3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-15(22-16-10-13(2)24-25-16)23-18(14(12)11-19)21-7-8-26-17-5-3-4-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206863
PNG
(CHEMBL3966303)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3)n2)n[nH]1
Show InChI InChI=1S/C19H20N6O/c1-13-10-17(22-18-11-14(2)24-25-18)23-19(16(13)12-20)21-8-9-26-15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a 500n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206865
PNG
(CHEMBL3912923)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-8-16(22-17-9-13(2)24-25-17)23-18(15(12)10-19)21-6-7-26-14-4-3-5-20-11-14/h3-5,8-9,11H,6-7H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a 700n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
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n/an/a 800n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
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n/an/a 900n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206863
PNG
(CHEMBL3966303)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3)n2)n[nH]1
Show InChI InChI=1S/C19H20N6O/c1-13-10-17(22-18-11-14(2)24-25-18)23-19(16(13)12-20)21-8-9-26-15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206864
PNG
(CHEMBL3903916)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3F)n2)n[nH]1
Show InChI InChI=1S/C19H19FN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a 1.60E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206861
PNG
(CHEMBL3928420)
Show SMILES CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Show InChI InChI=1S/C20H23N7O/c1-4-15-5-6-16(12-23-15)28-8-7-22-20-17(11-21)13(2)9-18(25-20)24-19-10-14(3)26-27-19/h5-6,9-10,12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27)
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n/an/a 1.60E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206862
PNG
(CHEMBL3967136)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1
Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)
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n/an/a 1.70E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50206862
PNG
(CHEMBL3967136)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1
Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)
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n/an/a 1.70E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
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n/an/a 1.80E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206858
PNG
(CHEMBL3921905)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccncc3)n2)n[nH]1
Show InChI InChI=1S/C18H19N7O/c1-12-9-16(22-17-10-13(2)24-25-17)23-18(15(12)11-19)21-7-8-26-14-3-5-20-6-4-14/h3-6,9-10H,7-8H2,1-2H3,(H3,21,22,23,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50206859
PNG
(CHEMBL3937431)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
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n/an/a 2.40E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50206862
PNG
(CHEMBL3967136)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3C)n2)n[nH]1
Show InChI InChI=1S/C20H23N7O/c1-12-9-18(24-19-10-14(3)26-27-19)25-20(16(12)11-21)22-7-8-28-17-6-5-13(2)23-15(17)4/h5-6,9-10H,7-8H2,1-4H3,(H3,22,24,25,26,27)
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n/an/a 3.50E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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n/an/a 4.50E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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n/an/a 4.50E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50206819
PNG
(CHEMBL3893914)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccc(C)nc3)n2)n[nH]1
Show InChI InChI=1S/C19H21N7O/c1-12-8-17(23-18-9-14(3)25-26-18)24-19(16(12)10-20)21-6-7-27-15-5-4-13(2)22-11-15/h4-5,8-9,11H,6-7H2,1-3H3,(H3,21,23,24,25,26)
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n/an/a 4.90E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
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