< Back to small molecule database

BDBM50123456

E3L046150
Internal ID: BDB046150
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046150/BDB046150.sdf
Basic Properties
Compound ID
E3L046150
Internal ID
BDB046150
Molecular formula
C28H29N5O3
Molecular weight
483.572000
Exact mass
483.227040
XLogP
3.7414
TPSA
111.5300
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
UMBDWDIRLTVPBF-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
Aliases
BDBM50123456 (preferred) 4-(3-acetamido-2-methylphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (source_name) BDBM50123456 (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:BDBM50123456 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50123456 Open - 10.1016/j.bmcl.2015.07.102 PMID: 26320619
PubChem CID59375154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046150/BDB046150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046150/BDB046150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046150/BDB046150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046150/BDB046150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046150/BDB046150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50123456 IC50 >2000 nM Low DOI: 10.1016/j.bmcl.2015.07.102
PMID: 26320619 		1