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BDBM50157717 CHEMBL3786581

SMILES: CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1

InChI Key: InChIKey=DFTYJVMZQNRUIU-KPKJPENVSA-N

Data: 3 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 3 hits for monomerid = 50157717   
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 26B1


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis in presence of NADPH


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 240n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair