new BindingDB logo
myBDB logout

BDBM50307544 1-Methyl-8-{[4-(4-methylpiperazin-1-yl)benzyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide::CHEMBL598988

SMILES: CN1CCN(CC1)c1ccc(CNc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1

InChI Key: InChIKey=ZSLYROBAKCGLGA-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50307544   
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))
BDBM50307544
PNG
(1-Methyl-8-{[4-(4-methylpiperazin-1-yl)benzyl]amin...)
Show SMILES CN1CCN(CC1)c1ccc(CNc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C23H28N8O/c1-29-9-11-31(12-10-29)17-6-3-15(4-7-17)13-25-23-26-14-16-5-8-18-20(22(24)32)28-30(2)21(18)19(16)27-23/h3-4,6-7,14H,5,8-13H2,1-2H3,(H2,24,32)(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.29E+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))
BDBM50307544
PNG
(1-Methyl-8-{[4-(4-methylpiperazin-1-yl)benzyl]amin...)
Show SMILES CN1CCN(CC1)c1ccc(CNc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C23H28N8O/c1-29-9-11-31(12-10-29)17-6-3-15(4-7-17)13-25-23-26-14-16-5-8-18-20(22(24)32)28-30(2)21(18)19(16)27-23/h3-4,6-7,14H,5,8-13H2,1-2H3,(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 17n/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