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BDBM50587905

E3L061877
Internal ID: BDB061877
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061877/BDB061877.sdf
Basic Properties
Compound ID
E3L061877
Internal ID
BDB061877
Molecular formula
C17H11FN2O3
Molecular weight
310.284000
Exact mass
310.075370
XLogP
2.6960
TPSA
71.6700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1140.00000000 nM
1 activity record(s) imported
InChIKey
JVQUANRMBXHXCY-DJKKODMXSA-N
SMILES
O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(F)cc1
Aliases
BDBM50587905 (preferred) 4-fluoro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (source_name) BDBM50587905 (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:BDBM50587905 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587905 Open - 10.7270/Q2H135ZC PMID: 34020340
PubChem CID142743743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061877/BDB061877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061877/BDB061877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061877/BDB061877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061877/BDB061877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061877/BDB061877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587905 IC50 1140 nM Low DOI: 10.7270/Q2H135ZC
PMID: 34020340 		1