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BDBM50307555 CHEMBL597379::Ethyl 4-{[1-Methyl-3-(methylcarbamoyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-8-yl]amino}piperidine-1-carboxylate

SMILES: CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(=O)NC

InChI Key: InChIKey=SCWFKTCRDHIMRO-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 = 50307555   
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))
BDBM50307555
PNG
(CHEMBL597379 | Ethyl 4-{[1-Methyl-3-(methylcarbamo...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(=O)NC
Show InChI InChI=1S/C26H36N8O4/c1-4-38-26(37)34-11-7-16(8-12-34)24(36)33-13-9-18(10-14-33)29-25-28-15-17-5-6-19-21(23(35)27-2)31-32(3)22(19)20(17)30-25/h15-16,18H,4-14H2,1-3H3,(H,27,35)(H,28,29,30)
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>1.00E+4n/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))
BDBM50307555
PNG
(CHEMBL597379 | Ethyl 4-{[1-Methyl-3-(methylcarbamo...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(=O)NC
Show InChI InChI=1S/C26H36N8O4/c1-4-38-26(37)34-11-7-16(8-12-34)24(36)33-13-9-18(10-14-33)29-25-28-15-17-5-6-19-21(23(35)27-2)31-32(3)22(19)20(17)30-25/h15-16,18H,4-14H2,1-3H3,(H,27,35)(H,28,29,30)
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 58n/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