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BDBM116619

E3L004817
Internal ID: BDB004817
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004817/BDB004817.sdf
Basic Properties
Compound ID
E3L004817
Internal ID
BDB004817
Molecular formula
C29H28F2N6O2
Molecular weight
530.579000
Exact mass
530.224181
XLogP
4.8983
TPSA
113.2400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
NHNIQMDXSHWKPU-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NC(CCN3CCCC3)c3cccc(NC(=O)c4ccc(F)cc4F)c3)ncnc12
Aliases
BDBM116619 (preferred) 4-[[1-[3-[(2,4-Difluorobenzoyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide (source_name) BDBM116619 (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:BDBM116619 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116619 Open - 10.7270/Q21G0JZX
PubChem CID66763594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NC(CCN3CCCC3)c3cccc(NC(=O)c4ccc(F)cc4F)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004817/BDB004817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004817/BDB004817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004817/BDB004817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004817/BDB004817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004817/BDB004817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116619 IC50 3.9 nM Very high DOI: 10.7270/Q21G0JZX 1