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BDBM50418256 CHEMBL1614772

SMILES: Nc1[nH]nc2cc(ccc12)-c1cc(nc(N)n1)N1CCOCC1

InChI Key: InChIKey=IBSXLFOFZRSWEZ-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50418256   
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
TGF-beta receptor type I


(Homo sapiens)
BDBM50418256
PNG
(CHEMBL1614772)
Show SMILES Nc1[nH]nc2cc(ccc12)-c1cc(nc(N)n1)N1CCOCC1
Show InChI InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
PDB

KEGG

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PC cid
PC sid
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Article
PubMed
n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
Rho-associated protein kinase


(Homo sapiens (human))
BDBM50418256
PNG
(CHEMBL1614772)
Show SMILES Nc1[nH]nc2cc(ccc12)-c1cc(nc(N)n1)N1CCOCC1
Show InChI InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
PDB
MMDB

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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50418256
PNG
(CHEMBL1614772)
Show SMILES Nc1[nH]nc2cc(ccc12)-c1cc(nc(N)n1)N1CCOCC1
Show InChI InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
PDB

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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50418256
PNG
(CHEMBL1614772)
Show SMILES Nc1[nH]nc2cc(ccc12)-c1cc(nc(N)n1)N1CCOCC1
Show InChI InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
PDB
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (human))
BDBM50418256
PNG
(CHEMBL1614772)
Show SMILES Nc1[nH]nc2cc(ccc12)-c1cc(nc(N)n1)N1CCOCC1
Show InChI InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)