< Back to small molecule database

BDBM50446437

E3L056579
Internal ID: BDB056579
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056579/BDB056579.sdf
Basic Properties
Compound ID
E3L056579
Internal ID
BDB056579
Molecular formula
C20H19ClN6O
Molecular weight
394.866000
Exact mass
394.130887
XLogP
4.0622
TPSA
78.8400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
STYHVKGHURWWNT-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
Aliases
BDBM50446437 (preferred) 3-Chloro-N,N-dimethyl-4-(2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-ylamino)benzamide (source_name) BDBM50446437 (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:BDBM50446437 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446437 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68290838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056579/BDB056579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056579/BDB056579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056579/BDB056579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056579/BDB056579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056579/BDB056579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446437 IC50 >40000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1