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BDBM50123455

E3L046149
Internal ID: BDB046149
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046149/BDB046149.sdf
Basic Properties
Compound ID
E3L046149
Internal ID
BDB046149
Molecular formula
C25H23FN4O2
Molecular weight
430.483000
Exact mass
430.180504
XLogP
3.6137
TPSA
82.4300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 444.00000000 nM
1 activity record(s) imported
InChIKey
SDVAHCXGDGYWFA-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
Aliases
BDBM50123455 (preferred) 4-(2-fluorophenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (source_name) BDBM50123455 (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:BDBM50123455 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50123455 Open - 10.1016/j.bmcl.2015.07.102 PMID: 26320619
PubChem CID56925034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046149/BDB046149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046149/BDB046149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046149/BDB046149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046149/BDB046149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046149/BDB046149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50123455 IC50 444 nM Moderate DOI: 10.1016/j.bmcl.2015.07.102
PMID: 26320619 		1