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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'mohamed' and Initial = 's'   
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
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50160917
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)thiophen-2-yl)b...)
Show SMILES OC(=O)c1cccc(c1)-c1sccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C24H17ClO3S/c25-19-9-10-22(28-15-16-5-2-1-3-6-16)21(14-19)20-11-12-29-23(20)17-7-4-8-18(13-17)24(26)27/h1-14H,15H2,(H,26,27)
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0.300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50160917
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)thiophen-2-yl)b...)
Show SMILES OC(=O)c1cccc(c1)-c1sccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C24H17ClO3S/c25-19-9-10-22(28-15-16-5-2-1-3-6-16)21(14-19)20-11-12-29-23(20)17-7-4-8-18(13-17)24(26)27/h1-14H,15H2,(H,26,27)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50183189
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-4-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ccncc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-9-10-24(30-16-17-5-2-1-3-6-17)22(14-20)23-15-27-12-11-21(23)18-7-4-8-19(13-18)25(28)29/h1-15H,16H2,(H,28,29)
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 3A4


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a 1.40E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 25 to 30 mins by time dependent inhibition a...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 0 to 5 mins by time dependent inhibition ass...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183187
PNG
(3-(5-(2-(benzyloxy)-5-chlorophenyl)-1H-imidazol-1-...)
Show SMILES OC(=O)c1cccc(c1)-n1cncc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C23H17ClN2O3/c24-18-9-10-22(29-14-16-5-2-1-3-6-16)20(12-18)21-13-25-15-26(21)19-8-4-7-17(11-19)23(27)28/h1-13,15H,14H2,(H,27,28)
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n/an/a 1.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183182
PNG
(2''-benzyloxy-5''-chloro-[1,1';2',1'']terphenyl-3-...)
Show SMILES OC(=O)c1cccc(c1)-c1ccccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C26H19ClO3/c27-21-13-14-25(30-17-18-7-2-1-3-8-18)24(16-21)23-12-5-4-11-22(23)19-9-6-10-20(15-19)26(28)29/h1-16H,17H2,(H,28,29)
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n/an/a 3.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183189
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-4-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ccncc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-9-10-24(30-16-17-5-2-1-3-6-17)22(14-20)23-15-27-12-11-21(23)18-7-4-8-19(13-18)25(28)29/h1-15H,16H2,(H,28,29)
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n/an/a 4.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292984
PNG
(1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methy...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)C(C)(C)C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C28H39FN4O/c1-20-17-32(18-21(2)30-20)19-22-5-7-23(8-6-22)28(3,4)27(34)33-15-13-26(14-16-33)31-25-11-9-24(29)10-12-25/h5-12,20-21,26,30-31H,13-19H2,1-4H3/t20-,21+
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n/an/a 4.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292981
PNG
(CHEMBL489094 | N-(4-Fluorophenyl)-1-[(4-([(3S)-3-m...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183188
PNG
(3-(2-(2-(benzyloxy)-5-chlorophenyl)cyclopent-1-eny...)
Show SMILES OC(=O)c1cccc(c1)C1=C(CCC1)c1cc(Cl)ccc1OCc1ccccc1 |t:10|
Show InChI InChI=1S/C25H21ClO3/c26-20-12-13-24(29-16-17-6-2-1-3-7-17)23(15-20)22-11-5-10-21(22)18-8-4-9-19(14-18)25(27)28/h1-4,6-9,12-15H,5,10-11,16H2,(H,27,28)
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n/an/a 5.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183185
PNG
(3-(2-(2-(benzyloxy)-5-chlorophenyl)-5-methyl-1H-py...)
Show SMILES Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H20ClNO3/c1-17-10-12-23(27(17)21-9-5-8-19(14-21)25(28)29)22-15-20(26)11-13-24(22)30-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,28,29)
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n/an/a 6.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183186
PNG
(3-(2-(2-(benzyloxy)-5-bromophenyl)-5-methyl-1H-pyr...)
Show SMILES Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H20BrNO3/c1-17-10-12-23(27(17)21-9-5-8-19(14-21)25(28)29)22-15-20(26)11-13-24(22)30-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,28,29)
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n/an/a 6.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183184
PNG
(3-(2-(2-(benzyloxy)-5-chlorophenyl)-1H-pyrrol-1-yl...)
Show SMILES OC(=O)c1cccc(c1)-n1cccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C24H18ClNO3/c25-19-11-12-23(29-16-17-6-2-1-3-7-17)21(15-19)22-10-5-13-26(22)20-9-4-8-18(14-20)24(27)28/h1-15H,16H2,(H,27,28)
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n/an/a 7.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292983
PNG
(1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methy...)
Show SMILES CC(C(=O)N1CCC(CC1)Nc1ccc(F)cc1)c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 |r|
Show InChI InChI=1S/C27H37FN4O/c1-19-16-31(17-20(2)29-19)18-22-4-6-23(7-5-22)21(3)27(33)32-14-12-26(13-15-32)30-25-10-8-24(28)9-11-25/h4-11,19-21,26,29-30H,12-18H2,1-3H3/t19-,20+,21?
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n/an/a 8.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292979
PNG
(CHEMBL474130 | N-(3-Fluorophenyl)-1-[3-(4-([(3S)-3...)
Show SMILES C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292981
PNG
(CHEMBL489094 | N-(4-Fluorophenyl)-1-[(4-([(3S)-3-m...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292979
PNG
(CHEMBL474130 | N-(3-Fluorophenyl)-1-[3-(4-([(3S)-3...)
Show SMILES C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate measured in 0 to 5 mins by time dependent inhibition ass...


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292982
PNG
(CHEMBL523933 | N-(3-Fluorophenyl)-1-[(4-([(3R)-3-m...)
Show SMILES C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50247157
PNG
((3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-5-7-24(8-6-23)28-4-3-15-32-29(28)30(37)36-16-13-27(14-17-36)34-26-11-9-25(31)10-12-26/h3-12,15,21-22,27,33-34H,13-14,16-20H2,1-2H3/t21-,22+
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n/an/a>3.16E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292985
PNG
(3-((1-[(4-([(3S)-3-Methyl-1-piperazinyl]methyl)phe...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(c3)C#N)cc2)CCN1 |r|
Show InChI InChI=1S/C26H33N5O/c1-20-18-30(14-11-28-20)19-22-7-5-21(6-8-22)16-26(32)31-12-9-24(10-13-31)29-25-4-2-3-23(15-25)17-27/h2-8,15,20,24,28-29H,9-14,16,18-19H2,1H3/t20-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292980
PNG
(1-[(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
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n/an/a 4.10E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50183183
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-2-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ncccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C19


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183183
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-2-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ncccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50183183
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-2-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ncccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 3A4


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50183183
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-2-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ncccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2D6


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50183183
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)pyridin-2-yl)be...)
Show SMILES OC(=O)c1cccc(c1)-c1ncccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C25H18ClNO3/c26-20-11-12-23(30-16-17-6-2-1-3-7-17)22(15-20)21-10-5-13-27-24(21)18-8-4-9-19(14-18)25(28)29/h1-15H,16H2,(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP450 1A2


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292985
PNG
(3-((1-[(4-([(3S)-3-Methyl-1-piperazinyl]methyl)phe...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(c3)C#N)cc2)CCN1 |r|
Show InChI InChI=1S/C26H33N5O/c1-20-18-30(14-11-28-20)19-22-7-5-21(6-8-22)16-26(32)31-12-9-24(10-13-31)29-25-4-2-3-23(15-25)17-27/h2-8,15,20,24,28-29H,9-14,16,18-19H2,1H3/t20-/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292980
PNG
(1-[(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
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n/an/a 5.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a 6.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50292982
PNG
(CHEMBL523933 | N-(3-Fluorophenyl)-1-[(4-([(3R)-3-m...)
Show SMILES C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m1/s1
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n/an/a 6.90E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50412868
PNG
(CHEMBL474129)
Show SMILES C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)CCN1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-20-18-30(17-14-28-20)19-22-4-2-21(3-5-22)6-11-26(32)31-15-12-25(13-16-31)29-24-9-7-23(27)8-10-24/h2-5,7-10,20,25,28-29H,6,11-19H2,1H3/t20-/m0/s1
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n/an/an/an/a 63.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50412867
PNG
(CHEMBL514475)
Show SMILES C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C27H37FN4O/c1-20-17-31(18-21(2)29-20)19-23-5-3-22(4-6-23)7-12-27(33)32-15-13-26(14-16-32)30-25-10-8-24(28)9-11-25/h3-6,8-11,20-21,26,29-30H,7,12-19H2,1-2H3/t20-,21+
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n/an/an/an/a 50.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50292980
PNG
(1-[(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methyl)...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)C[C@@H](C)N1 |r|
Show InChI InChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
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n/an/an/an/a 39.8n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50292981
PNG
(CHEMBL489094 | N-(4-Fluorophenyl)-1-[(4-([(3S)-3-m...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3ccc(F)cc3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50292978
PNG
(CHEMBL489095 | GSK-962040 | N-(3-Fluorophenyl)-1-[...)
Show SMILES C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
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n/an/an/an/a 12.6n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50292982
PNG
(CHEMBL523933 | N-(3-Fluorophenyl)-1-[(4-([(3R)-3-m...)
Show SMILES C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1 |r|
Show InChI InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m1/s1
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n/an/an/an/a 19.9n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50292983
PNG
(1-[2-(4-([(3R,5S)-3,5-Dimethyl-1-piperazinyl]methy...)
Show SMILES CC(C(=O)N1CCC(CC1)Nc1ccc(F)cc1)c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 |r|
Show InChI InChI=1S/C27H37FN4O/c1-19-16-31(17-20(2)29-19)18-22-4-6-23(7-5-22)21(3)27(33)32-14-12-26(13-15-32)30-25-10-8-24(28)9-11-25/h4-11,19-21,26,29-30H,12-18H2,1-3H3/t19-,20+,21?
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n/an/an/an/a 31.6n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay


J Med Chem 52: 1180-9 (2009)


Article DOI: 10.1021/jm801332q
BindingDB Entry DOI: 10.7270/Q208666T
More data for this
Ligand-Target Pair
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