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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aurora kinase A' and Ligand = 'BDBM12106'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (Human))
BDBM12106
PNG
(1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 14 | 3-(4...)
Show SMILES CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)C(C)(C)C)c2C1
Show InChI InChI=1S/C27H33N5O2/c1-6-17-9-8-10-18(7-2)23(17)28-26(34)32-15-21-22(16-32)30-31-24(21)29-25(33)19-11-13-20(14-12-19)27(3,4)5/h8-14H,6-7,15-16H2,1-5H3,(H,28,34)(H2,29,30,31,33)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
Article DOI: 10.1021/jm8012129
BindingDB Entry DOI: 10.7270/Q2B85920
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12106
PNG
(1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 14 | 3-(4...)
Show SMILES CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)C(C)(C)C)c2C1
Show InChI InChI=1S/C27H33N5O2/c1-6-17-9-8-10-18(7-2)23(17)28-26(34)32-15-21-22(16-32)30-31-24(21)29-25(33)19-11-13-20(14-12-19)27(3,4)5/h8-14H,6-7,15-16H2,1-5H3,(H,28,34)(H2,29,30,31,33)
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 100n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 48: 3080-4 (2005)


Article DOI: 10.1021/jm049076m
BindingDB Entry DOI: 10.7270/Q2FF3QKK
More data for this
Ligand-Target Pair