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BDBM50197094 CHEMBL3941588

SMILES: OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1

InChI Key: InChIKey=URBVMCHIBNRDKB-UHFFFAOYSA-N

Data: 3 KI  3 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50197094   
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
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
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PC sid
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Article
PubMed
22n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
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Article
PubMed
500n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
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KEGG

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PubMed
1.02E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair