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BDBM50307543 1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide::CHEMBL597753

SMILES: Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12

InChI Key: InChIKey=NRGPURJFHVVJFI-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50307543   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.24E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair