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BDBM50432670 CHEMBL2347914

SMILES: Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1

InChI Key: InChIKey=PJYJHOUXXZHZQT-UHFFFAOYSA-N

Data: 2 KI  2 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 = 50432670   
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 P450 1A


(Homo sapiens (human))
BDBM50432670
PNG
(CHEMBL2347914)
Show SMILES Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
Show InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2
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PubMed
71n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Irreversible inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50432670
PNG
(CHEMBL2347914)
Show SMILES Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
Show InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2
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130n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Irreversible inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50432670
PNG
(CHEMBL2347914)
Show SMILES Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
Show InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2
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n/an/a 4.08E+3n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50432670
PNG
(CHEMBL2347914)
Show SMILES Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
Show InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)

More data for this
Ligand-Target Pair