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BDBM50384612 CHEMBL2036958

SMILES: CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1

InChI Key: InChIKey=ARJKMWXLIHZLQZ-UHFFFAOYSA-N

Data: 4 IC50  4 EC50

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 8 hits for monomerid = 50384612   
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))
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
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MMDB

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



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
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n/an/an/an/a 2n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
HM74 nicotinic acid GPCR


(Homo sapiens (Human))
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 96n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human GPR109b


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Rattus norvegicus)
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
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PubMed
n/an/an/an/a 8n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR109a


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Mus musculus)
BDBM50384612
PNG
(CHEMBL2036958)
Show SMILES CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
Show InChI InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
Reactome pathway
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Article
PubMed
n/an/an/an/a 6n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR109a


ACS Med Chem Lett 3: 63-68 (2012)


Article DOI: 10.1021/ml200243g
BindingDB Entry DOI: 10.7270/Q29K4C8X
More data for this
Ligand-Target Pair