< Back to small molecule database

BDBM25518

E3L000764
Internal ID: BDB000764
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000764/BDB000764.sdf
Basic Properties
Compound ID
E3L000764
Internal ID
BDB000764
Molecular formula
C24H24ClN5O
Molecular weight
433.943000
Exact mass
433.166938
XLogP
4.9733
TPSA
85.8300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SQRHNUCMJHZAKJ-HNNXBMFYSA-N
SMILES
Cc1nn(-c2cc(Cl)cc(CCC(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
Aliases
BDBM25518 (preferred) 3-[3-chloro-5-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide (source_name) BDBM25518 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25518 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25518 Open - 10.1016/j.bmcl.2008.08.095 PMID: 18793847
PubChem CID25093261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2cc(Cl)cc(CCC(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000764/BDB000764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000764/BDB000764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000764/BDB000764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000764/BDB000764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000764/BDB000764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25518 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.08.095
PMID: 18793847 		1