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PubMed code 19537798

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293856
PNG
(1-(2,2-dimethyl-1,3-dioxan-5-yl)-3-{[1S,3R,6S)-2,1...)
Show SMILES OC[C@@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20-,21-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293857
PNG
(1-(1,3-dihydroxypropan-2-yl)-3-(1-((1R,3S,4S)-spir...)
Show SMILES OCC(CO)n1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-15-20(16-30)28-23-4-2-1-3-22(23)27(24(28)31)19-7-11-26(12-8-19)14-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,21-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50083230
PNG
(1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O
Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293857
PNG
(1-(1,3-dihydroxypropan-2-yl)-3-(1-((1R,3S,4S)-spir...)
Show SMILES OCC(CO)n1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-15-20(16-30)28-23-4-2-1-3-22(23)27(24(28)31)19-7-11-26(12-8-19)14-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,21-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50293856
PNG
(1-(2,2-dimethyl-1,3-dioxan-5-yl)-3-{[1S,3R,6S)-2,1...)
Show SMILES OC[C@@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20-,21-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human ORL1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50293856
PNG
(1-(2,2-dimethyl-1,3-dioxan-5-yl)-3-{[1S,3R,6S)-2,1...)
Show SMILES OC[C@@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20-,21-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50293857
PNG
(1-(1,3-dihydroxypropan-2-yl)-3-(1-((1R,3S,4S)-spir...)
Show SMILES OCC(CO)n1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-15-20(16-30)28-23-4-2-1-3-22(23)27(24(28)31)19-7-11-26(12-8-19)14-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,21-/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50293856
PNG
(1-(2,2-dimethyl-1,3-dioxan-5-yl)-3-{[1S,3R,6S)-2,1...)
Show SMILES OC[C@@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20-,21-/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50293856
PNG
(1-(2,2-dimethyl-1,3-dioxan-5-yl)-3-{[1S,3R,6S)-2,1...)
Show SMILES OC[C@@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20-,21-/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50293857
PNG
(1-(1,3-dihydroxypropan-2-yl)-3-(1-((1R,3S,4S)-spir...)
Show SMILES OCC(CO)n1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-15-20(16-30)28-23-4-2-1-3-22(23)27(24(28)31)19-7-11-26(12-8-19)14-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,21-/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50293857
PNG
(1-(1,3-dihydroxypropan-2-yl)-3-(1-((1R,3S,4S)-spir...)
Show SMILES OCC(CO)n1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-15-20(16-30)28-23-4-2-1-3-22(23)27(24(28)31)19-7-11-26(12-8-19)14-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,21-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of dextrometorphan O-demethylation


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK-499 from human ERG expressed in HEK293 cells coexpressing IKr channel protein


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of diclofenac 4'-hydroxylation


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as inhibition of acetophenacetin odeethylation


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as inhibition of paclitaxel 6-alpha-hydroxylation


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293855
PNG
(4-{3-[(2R)-2,3-dihydroxypropyl]-2-oxo-2,3-dihydro-...)
Show SMILES OC[C@H](O)Cn1c2ccccc2n(C2CCN(C[C@H]3[C@H]4CC[C@H](C4)C33CC3)CC2)c1=O |r|
Show InChI InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2/t17-,18+,20+,21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of testosterone 6-beta-hydroxylation


J Med Chem 52: 4091-4 (2009)


Article DOI: 10.1021/jm900581g
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%