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BDBM50097157 CHEMBL3581138

SMILES: COc1cccc(CC(=O)Nc2cc(cs2)-c2ccncn2)c1

InChI Key: InChIKey=HKOLLRSMOQGSSA-UHFFFAOYSA-N

Data: 2 KI  1 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 = 50097157   
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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097157
PNG
(CHEMBL3581138)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccncn2)c1
Show InChI InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(7-14)8-16(21)20-17-9-13(10-23-17)15-5-6-18-11-19-15/h2-7,9-11H,8H2,1H3,(H,20,21)
PDB
MMDB

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UniProtKB/SwissProt

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50097157
PNG
(CHEMBL3581138)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccncn2)c1
Show InChI InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(7-14)8-16(21)20-17-9-13(10-23-17)15-5-6-18-11-19-15/h2-7,9-11H,8H2,1H3,(H,20,21)
PDB
MMDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenas...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50097157
PNG
(CHEMBL3581138)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccncn2)c1
Show InChI InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(7-14)8-16(21)20-17-9-13(10-23-17)15-5-6-18-11-19-15/h2-7,9-11H,8H2,1H3,(H,20,21)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair