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BDBM50097159 CHEMBL3581140

SMILES: COc1cccc(CC(=O)Nc2nc(cs2)-c2ccnc(N)c2)c1

InChI Key: InChIKey=HIGGJLMBFDDVKA-UHFFFAOYSA-N

Data: 2 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50097159   
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))
BDBM50097159
PNG
(CHEMBL3581140)
Show SMILES COc1cccc(CC(=O)Nc2nc(cs2)-c2ccnc(N)c2)c1
Show InChI InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
170n/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
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50097159
PNG
(CHEMBL3581140)
Show SMILES COc1cccc(CC(=O)Nc2nc(cs2)-c2ccnc(N)c2)c1
Show InChI InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
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Article
PubMed
1.85E+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))
BDBM50097159
PNG
(CHEMBL3581140)
Show SMILES COc1cccc(CC(=O)Nc2nc(cs2)-c2ccnc(N)c2)c1
Show InChI InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
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Article
PubMed
n/an/a 2.60E+4n/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