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Compile Data Set for Download or QSAR

Found 43 hits Enz. Inhib. hit(s) with all data for entry = 50038749   
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
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))
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 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 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 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 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 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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n/an/a>2.30E+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))
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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n/an/a 3.60E+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))
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 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 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
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
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))
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/an/an/a 3.98n/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
Motilin receptor


(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/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
Motilin receptor


(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/an/an/a 3.98n/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))
BDBM85389
PNG
(CAS_52906-92-0 | Motilin)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C120H188N34O35S/c1-9-64(6)97(152-114(184)86-31-22-53-154(86)117(187)96(63(4)5)151-99(169)70(123)56-66-23-12-10-13-24-66)115(185)150-84(57-67-25-14-11-15-26-67)113(183)153-98(65(7)155)116(186)149-83(58-68-32-34-69(156)35-33-68)101(171)135-60-91(161)136-75(39-45-93(163)164)105(175)147-82(55-62(2)3)111(181)145-77(37-43-88(125)158)106(176)140-73(29-20-51-132-119(128)129)103(173)146-80(48-54-190-8)110(180)142-76(36-42-87(124)157)107(177)144-79(41-47-95(167)168)108(178)139-72(28-17-19-50-122)102(172)143-78(40-46-94(165)166)109(179)141-74(30-21-52-133-120(130)131)104(174)148-85(59-90(127)160)112(182)138-71(27-16-18-49-121)100(170)134-61-92(162)137-81(118(188)189)38-44-89(126)159/h10-15,23-26,32-35,62-65,70-86,96-98,155-156H,9,16-22,27-31,36-61,121-123H2,1-8H3,(H2,124,157)(H2,125,158)(H2,126,159)(H2,127,160)(H,134,170)(H,135,171)(H,136,161)(H,137,162)(H,138,182)(H,139,178)(H,140,176)(H,141,179)(H,142,180)(H,143,172)(H,144,177)(H,145,181)(H,146,173)(H,147,175)(H,148,174)(H,149,186)(H,150,185)(H,151,169)(H,152,184)(H,153,183)(H,163,164)(H,165,166)(H,167,168)(H,188,189)(H4,128,129,132)(H4,130,131,133)/t64-,65+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-,98-/m0/s1
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n/an/an/an/a 0.0398n/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))
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/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
Ghrelin receptor


(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/an/an/a 100n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human Ghrelin receptor


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
Ghrelin 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>1.00E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human Ghrelin receptor


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))
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/an/an/a 25.1n/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