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BDBM116499

E3L004712
Internal ID: BDB004712
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004712/BDB004712.sdf
Basic Properties
Compound ID
E3L004712
Internal ID
BDB004712
Molecular formula
C24H16ClF4N5O4S
Molecular weight
581.935000
Exact mass
581.054766
XLogP
4.9235
TPSA
144.1400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
LOAVESSHNMDODA-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)F)cc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12
Aliases
BDBM116499 (preferred) 4-[[8-Carbamoyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]carbamoyl]benzenesulfonyl fluoride (source_name) BDBM116499 (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:BDBM116499 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116499 Open - 10.7270/Q21G0JZX
PubChem CID77014378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)F)cc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004712/BDB004712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004712/BDB004712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004712/BDB004712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004712/BDB004712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004712/BDB004712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116499 IC50 110 nM Moderate DOI: 10.7270/Q21G0JZX 1