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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 145.1
BDBM12368
Purchase
Wt: 159.1
BDBM12352
Wt: 159.1
BDBM12356
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Wt: 159.1
BDBM45884
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Wt: 159.1
BDBM45885
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Wt: 146.1
BDBM45886
Wt: 159.1
BDBM45887
Wt: 147.1
BDBM45888
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Wt: 154.1
BDBM45860
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Wt: 160.5
BDBM51441
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Wt: 147.1
BDBM109776
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Wt: 157.1
BDBM50158932
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Wt: 157.1
BDBM50158940
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Wt: 131.1
BDBM50219348
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Wt: 130.1
BDBM50309587
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Displayed 1 to 15 (of 1170 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 66 hits in this display   
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 2A6


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
PDB
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130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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250n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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400 -38.0n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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700 -36.5n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158940
PNG
(2-Pyridin-3-yl-pyrimidine | CHEMBL178878 | US86097...)
Show SMILES c1cnc(nc1)-c1cccnc1
Show InChI InChI=1S/C9H7N3/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1-7H
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1.80E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM45887
PNG
(3-(2-methyl-1H-imidazol-5-yl)pyridine | CHEMBL3607...)
Show SMILES Cc1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-7-11-6-9(12-7)8-3-2-4-10-5-8/h2-6H,1H3,(H,11,12)
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6.20E+3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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PubMed
1.28E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158932
PNG
(5-Pyridin-3-yl-pyrimidine | CHEMBL179762 | US86097...)
Show SMILES c1cncc(c1)-c1cncnc1
Show InChI InChI=1S/C9H7N3/c1-2-8(4-10-3-1)9-5-11-7-12-6-9/h1-7H
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2.74E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM109776
PNG
(CHEMBL179365 | US8609708, 85 | cid_151091)
Show SMILES c1cncc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
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6.48E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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7.60E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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1.31E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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>4.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Proton-coupled amino acid transporter 1


(Homo sapiens)
BDBM50219348
PNG
((2S)-2-amino-4-methylpentanoic acid | (S)-(+)-leuc...)
Show SMILES CC(C)C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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PubMed
1.00E+8n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human PAT1-mediated L-[3H]proline uptake in human Caco2 cells after 10 mins by liquid scintillation counting


Bioorg Med Chem 19: 6409-18 (2011)

Checked by Author
Article DOI: 10.1016/j.bmc.2011.08.058
BindingDB Entry DOI: 10.7270/Q2NZ882D
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM45884
PNG
(4-(1-imidazolylmethyl)pyridine | 4-(imidazol-1-ylm...)
Show SMILES C(c1ccncc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-3-10-4-2-9(1)7-12-6-5-11-8-12/h1-6,8H,7H2
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n/an/a 663n/an/an/an/an/a37



UNIVERSITAET DES SAARLANDES CAMPUS SAARBRUECKEN

US Patent


Assay Description
V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) w...


US Patent US9394290 (2016)


BindingDB Entry DOI: 10.7270/Q24T6H86
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM45884
PNG
(4-(1-imidazolylmethyl)pyridine | 4-(imidazol-1-ylm...)
Show SMILES C(c1ccncc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-3-10-4-2-9(1)7-12-6-5-11-8-12/h1-6,8H,7H2
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n/an/a 663n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector


ACS Med Chem Lett 2: 559-564 (2011)


Article DOI: 10.1021/ml100283h
BindingDB Entry DOI: 10.7270/Q21R6RJ2
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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n/an/a 748n/an/an/an/an/an/a



Human BioMolecular Research Institute

US Patent


Assay Description
The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...


US Patent US8609708 (2013)


BindingDB Entry DOI: 10.7270/Q2PN9481
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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n/an/a 750n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM45885
PNG
(3-(1-imidazolylmethyl)pyridine | 3-(imidazol-1-ylm...)
Show SMILES C(c1cccnc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-2-9(6-10-3-1)7-12-5-4-11-8-12/h1-6,8H,7H2
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n/an/a 816n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector


ACS Med Chem Lett 2: 559-564 (2011)


Article DOI: 10.1021/ml100283h
BindingDB Entry DOI: 10.7270/Q21R6RJ2
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (human))
BDBM45885
PNG
(3-(1-imidazolylmethyl)pyridine | 3-(imidazol-1-ylm...)
Show SMILES C(c1cccnc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-2-9(6-10-3-1)7-12-5-4-11-8-12/h1-6,8H,7H2
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n/an/a 816n/an/an/an/an/a37



UNIVERSITAET DES SAARLANDES CAMPUS SAARBRUECKEN

US Patent


Assay Description
V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) w...


US Patent US9394290 (2016)


BindingDB Entry DOI: 10.7270/Q24T6H86
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM45884
PNG
(4-(1-imidazolylmethyl)pyridine | 4-(imidazol-1-ylm...)
Show SMILES C(c1ccncc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-3-10-4-2-9(1)7-12-6-5-11-8-12/h1-6,8H,7H2
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n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector


ACS Med Chem Lett 2: 559-564 (2011)


Article DOI: 10.1021/ml100283h
BindingDB Entry DOI: 10.7270/Q21R6RJ2
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM45885
PNG
(3-(1-imidazolylmethyl)pyridine | 3-(imidazol-1-ylm...)
Show SMILES C(c1cccnc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-2-9(6-10-3-1)7-12-5-4-11-8-12/h1-6,8H,7H2
PDB

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



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector


ACS Med Chem Lett 2: 559-564 (2011)


Article DOI: 10.1021/ml100283h
BindingDB Entry DOI: 10.7270/Q21R6RJ2
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM45885
PNG
(3-(1-imidazolylmethyl)pyridine | 3-(imidazol-1-ylm...)
Show SMILES C(c1cccnc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-2-9(6-10-3-1)7-12-5-4-11-8-12/h1-6,8H,7H2
PDB

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n/an/a>1.00E+3n/an/an/an/an/a37



UNIVERSITAET DES SAARLANDES CAMPUS SAARBRUECKEN

US Patent


Assay Description
V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) w...


US Patent US9394290 (2016)


BindingDB Entry DOI: 10.7270/Q24T6H86
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (human))
BDBM45884
PNG
(4-(1-imidazolylmethyl)pyridine | 4-(imidazol-1-ylm...)
Show SMILES C(c1ccncc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-3-10-4-2-9(1)7-12-6-5-11-8-12/h1-6,8H,7H2
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n/an/a>1.00E+3n/an/an/an/an/a37



UNIVERSITAET DES SAARLANDES CAMPUS SAARBRUECKEN

US Patent


Assay Description
V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) w...


US Patent US9394290 (2016)


BindingDB Entry DOI: 10.7270/Q24T6H86
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

US Patent


Assay Description
The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...


US Patent US8609708 (2013)


BindingDB Entry DOI: 10.7270/Q2PN9481
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM45886
PNG
(3-(1,2,4-triazol-1-yl)pyridine | MLS-0091919.0001 ...)
Show SMILES c1ncn(n1)-c1cccnc1
Show InChI InChI=1S/C7H6N4/c1-2-7(4-8-3-1)11-6-9-5-10-11/h1-6H
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n/an/a 4.20E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

US Patent


Assay Description
The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...


US Patent US8609708 (2013)


BindingDB Entry DOI: 10.7270/Q2PN9481
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50219348
PNG
((2S)-2-amino-4-methylpentanoic acid | (S)-(+)-leuc...)
Show SMILES CC(C)C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM50309587
PNG
(CHEMBL598548 | L-leucinamide | LEUCINE AMIDE)
Show SMILES CC(C)C[C@H](N)C(N)=O
Show InChI InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of IAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens)
BDBM50219348
PNG
((2S)-2-amino-4-methylpentanoic acid | (S)-(+)-leuc...)
Show SMILES CC(C)C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PLAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens)
BDBM50309587
PNG
(CHEMBL598548 | L-leucinamide | LEUCINE AMIDE)
Show SMILES CC(C)C[C@H](N)C(N)=O
Show InChI InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PLAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50309587
PNG
(CHEMBL598548 | L-leucinamide | LEUCINE AMIDE)
Show SMILES CC(C)C[C@H](N)C(N)=O
Show InChI InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM50219348
PNG
((2S)-2-amino-4-methylpentanoic acid | (S)-(+)-leuc...)
Show SMILES CC(C)C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of IAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158940
PNG
(2-Pyridin-3-yl-pyrimidine | CHEMBL178878 | US86097...)
Show SMILES c1cnc(nc1)-c1cccnc1
Show InChI InChI=1S/C9H7N3/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1-7H
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n/an/a 1.09E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

US Patent


Assay Description
The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...


US Patent US8609708 (2013)


BindingDB Entry DOI: 10.7270/Q2PN9481
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM45887
PNG
(3-(2-methyl-1H-imidazol-5-yl)pyridine | CHEMBL3607...)
Show SMILES Cc1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-7-11-6-9(12-7)8-3-2-4-10-5-8/h2-6H,1H3,(H,11,12)
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n/an/a 3.71E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

US Patent


Assay Description
The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...


US Patent US8609708 (2013)


BindingDB Entry DOI: 10.7270/Q2PN9481
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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n/an/a 7.95E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P-450 2C9


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45860
PNG
(3-(prop-2-ynylthio)-1H-1,2,4-triazol-5-amine | 3-p...)
Show SMILES Nc1nnc(SCC#C)[nH]1
Show InChI InChI=1S/C5H6N4S/c1-2-3-10-5-7-4(6)8-9-5/h1H,3H2,(H3,6,7,8,9)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50158932
PNG
(5-Pyridin-3-yl-pyrimidine | CHEMBL179762 | US86097...)
Show SMILES c1cncc(c1)-c1cncnc1
Show InChI InChI=1S/C9H7N3/c1-2-8(4-10-3-1)9-5-11-7-12-6-9/h1-7H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45884
PNG
(4-(1-imidazolylmethyl)pyridine | 4-(imidazol-1-ylm...)
Show SMILES C(c1ccncc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-3-10-4-2-9(1)7-12-6-5-11-8-12/h1-6,8H,7H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM109776
PNG
(CHEMBL179365 | US8609708, 85 | cid_151091)
Show SMILES c1cncc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45885
PNG
(3-(1-imidazolylmethyl)pyridine | 3-(imidazol-1-ylm...)
Show SMILES C(c1cccnc1)n1ccnc1
Show InChI InChI=1S/C9H9N3/c1-2-9(6-10-3-1)7-12-5-4-11-8-12/h1-6,8H,7H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45888
PNG
(3-(1,2,3,4-tetrazol-1-yl)pyridine | 3-(1-tetrazoly...)
Show SMILES c1nnnn1-c1cccnc1
Show InChI InChI=1S/C6H5N5/c1-2-6(4-7-3-1)11-5-8-9-10-11/h1-5H
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50158940
PNG
(2-Pyridin-3-yl-pyrimidine | CHEMBL178878 | US86097...)
Show SMILES c1cnc(nc1)-c1cccnc1
Show InChI InChI=1S/C9H7N3/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1-7H
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45886
PNG
(3-(1,2,4-triazol-1-yl)pyridine | MLS-0091919.0001 ...)
Show SMILES c1ncn(n1)-c1cccnc1
Show InChI InChI=1S/C7H6N4/c1-2-7(4-8-3-1)11-6-9-5-10-11/h1-6H
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45887
PNG
(3-(2-methyl-1H-imidazol-5-yl)pyridine | CHEMBL3607...)
Show SMILES Cc1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-7-11-6-9(12-7)8-3-2-4-10-5-8/h2-6H,1H3,(H,11,12)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12356
PNG
(3-(2-methyl-1H-imidazol-1-yl)pyridine | CHEMBL3688...)
Show SMILES Cc1nccn1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-11-5-6-12(8)9-3-2-4-10-7-9/h2-7H,1H3
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n/an/a 1.09E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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Article
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n/an/a 1.22E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2C19


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
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