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BDBM50162776 3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzoic acid::CHEMBL426789

SMILES: CC(C(c1ccc2cc(OCc3cccc(c3)C(O)=O)ccc2c1)n1ccnc1)N(C)C

InChI Key: InChIKey=LUDUPPNOCMHNSY-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50162776   
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
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50162776
PNG
(3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naph...)
Show SMILES CC(C(c1ccc2cc(OCc3cccc(c3)C(O)=O)ccc2c1)n1ccnc1)N(C)C
Show InChI InChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31)
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Article
PubMed
n/an/a 6.30n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Potency towards cytochrome P 450 26 enzyme activity


Bioorg Med Chem Lett 15: 1669-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.044
BindingDB Entry DOI: 10.7270/Q2WW7H5R
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50162776
PNG
(3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naph...)
Show SMILES CC(C(c1ccc2cc(OCc3cccc(c3)C(O)=O)ccc2c1)n1ccnc1)N(C)C
Show InChI InChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31)
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PubMed
n/an/a 3.79E+3n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Selectivity towards cytochrome P450 3A4 enzyme activity


Bioorg Med Chem Lett 15: 1669-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.044
BindingDB Entry DOI: 10.7270/Q2WW7H5R
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50162776
PNG
(3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naph...)
Show SMILES CC(C(c1ccc2cc(OCc3cccc(c3)C(O)=O)ccc2c1)n1ccnc1)N(C)C
Show InChI InChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31)
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Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Potency towards cytochrome P 450 26 enzyme activity


Bioorg Med Chem Lett 15: 1669-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.044
BindingDB Entry DOI: 10.7270/Q2WW7H5R
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50162776
PNG
(3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naph...)
Show SMILES CC(C(c1ccc2cc(OCc3cccc(c3)C(O)=O)ccc2c1)n1ccnc1)N(C)C
Show InChI InChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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PC cid
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UniChem

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Article
PubMed
n/an/a 1.59E+3n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Selectivity towards cytochrome P450 3A4 enzyme activity


Bioorg Med Chem Lett 15: 1669-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.044
BindingDB Entry DOI: 10.7270/Q2WW7H5R
More data for this
Ligand-Target Pair