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BDBM50441570 CHEMBL2436976

SMILES: COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1

InChI Key: InChIKey=GNZKXRXWADXJOQ-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 = 50441570   
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
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens)
BDBM50441570
PNG
(CHEMBL2436976)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1
Show InChI InChI=1S/C20H19N5O3/c1-26-16-5-11(6-17(27-2)18(16)28-3)12-4-14-15(10-23-19(14)22-7-12)13-8-24-20(21)25-9-13/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP


J Med Chem 56: 8032-48 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50441570
PNG
(CHEMBL2436976)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1
Show InChI InChI=1S/C20H19N5O3/c1-26-16-5-11(6-17(27-2)18(16)28-3)12-4-14-15(10-23-19(14)22-7-12)13-8-24-20(21)25-9-13/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of diclofenac metabolism by HPLC/MS analysis


J Med Chem 56: 8032-48 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50441570
PNG
(CHEMBL2436976)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1
Show InChI InChI=1S/C20H19N5O3/c1-26-16-5-11(6-17(27-2)18(16)28-3)12-4-14-15(10-23-19(14)22-7-12)13-8-24-20(21)25-9-13/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis


J Med Chem 56: 8032-48 (2013)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Mus musculus)
BDBM50441570
PNG
(CHEMBL2436976)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1
Show InChI InChI=1S/C20H19N5O3/c1-26-16-5-11(6-17(27-2)18(16)28-3)12-4-14-15(10-23-19(14)22-7-12)13-8-24-20(21)25-9-13/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 990n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFalpha release after 8 hrs by ELISA


J Med Chem 56: 8032-48 (2013)

More data for this
Ligand-Target Pair