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Compile Data Set for Download or QSAR

Found 13 hits from Cardiovascular and Urogenital Centre of Excellence for Drug Discovery   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oxytocin receptor


(HEK293)
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Agonist activity at human OTR expressed in CHO cells assessed as inhibition of oxytocin-induced calcium mobilization by FLIPR assay


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50190529
PNG
((2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihyd...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc3occc3c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 3A4 transfected in human microsome using DEF fluorogenic substrate


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50190529
PNG
((2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihyd...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc3occc3c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9 transfected in human microsome


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50190529
PNG
((2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihyd...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc3occc3c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 3A4 transfected in human microsome using PPR fluorogenic substrate


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a 4.90E+4n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C9 transfected in human microsome


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190529
PNG
((2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihyd...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc3occc3c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2D6 transfected in human microsome using DEF fluorogenic substrate


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 3A4 transfected in human microsome using PPR fluorogenic substrate


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a 6.40E+4n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 1A2 transfected in human microsome


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50190529
PNG
((2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihyd...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc3occc3c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1
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n/an/a 7.30E+4n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 1A2 transfected in human microsome


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a 8.90E+4n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 3A4 transfected in human microsome using DEF fluorogenic substrate


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C19 transfected in human microsome


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50190529
PNG
((2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihyd...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc3occc3c2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2C19 transfected in human microsome


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50190528
PNG
((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H31F2N3O3/c1-15(2)11-22-25(33)30-23(18-12-16-7-5-6-8-17(16)13-18)26(34)32(22)24(27(35)31(3)4)20-10-9-19(28)14-21(20)29/h5-10,14-15,18,22-24H,11-13H2,1-4H3,(H,30,33)/t22-,23-,24-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiovascular and Urogenital Centre of Excellence for Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP450 2D6 transfected in human microsome using DEF fluorogenic substrate


J Med Chem 49: 4159-70 (2006)


Article DOI: 10.1021/jm060073e
BindingDB Entry DOI: 10.7270/Q269735Q
More data for this
Ligand-Target Pair