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BDBM50023355 CHEMBL3329774

SMILES: COc1cc(OC)cc(\C=C\c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)c1

InChI Key: InChIKey=DOJQWNADOXETEX-ZHACJKMWSA-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 = 50023355   
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 24A1


(Homo sapiens (Human))
BDBM50023355
PNG
(CHEMBL3329774)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)c1
Show InChI InChI=1S/C27H32N2O4/c1-27(2,3)25(33-26(30)29-15-14-28-19-29)13-12-21-8-6-20(7-9-21)10-11-22-16-23(31-4)18-24(17-22)32-5/h6-11,14-19,25H,12-13H2,1-5H3/b11-10+
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Article
PubMed
11n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reduc...


J Med Chem 57: 7702-15 (2014)


Article DOI: 10.1021/jm5009314
BindingDB Entry DOI: 10.7270/Q2DN46ND
More data for this
Ligand-Target Pair
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial


(Mus musculus)
BDBM50023355
PNG
(CHEMBL3329774)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)c1
Show InChI InChI=1S/C27H32N2O4/c1-27(2,3)25(33-26(30)29-15-14-28-19-29)13-12-21-8-6-20(7-9-21)10-11-22-16-23(31-4)18-24(17-22)32-5/h6-11,14-19,25H,12-13H2,1-5H3/b11-10+
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
33n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 2...


J Med Chem 57: 7702-15 (2014)


Article DOI: 10.1021/jm5009314
BindingDB Entry DOI: 10.7270/Q2DN46ND
More data for this
Ligand-Target Pair
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial


(Mus musculus)
BDBM50023355
PNG
(CHEMBL3329774)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)c1
Show InChI InChI=1S/C27H32N2O4/c1-27(2,3)25(33-26(30)29-15-14-28-19-29)13-12-21-8-6-20(7-9-21)10-11-22-16-23(31-4)18-24(17-22)32-5/h6-11,14-19,25H,12-13H2,1-5H3/b11-10+
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 2...


J Med Chem 57: 7702-15 (2014)


Article DOI: 10.1021/jm5009314
BindingDB Entry DOI: 10.7270/Q2DN46ND
More data for this
Ligand-Target Pair
Cytochrome P450 24A1


(Homo sapiens (Human))
BDBM50023355
PNG
(CHEMBL3329774)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)c1
Show InChI InChI=1S/C27H32N2O4/c1-27(2,3)25(33-26(30)29-15-14-28-19-29)13-12-21-8-6-20(7-9-21)10-11-22-16-23(31-4)18-24(17-22)32-5/h6-11,14-19,25H,12-13H2,1-5H3/b11-10+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reduc...


J Med Chem 57: 7702-15 (2014)


Article DOI: 10.1021/jm5009314
BindingDB Entry DOI: 10.7270/Q2DN46ND
More data for this
Ligand-Target Pair