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BDBM116805

E3L004975
Internal ID: BDB004975
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004975/BDB004975.sdf
Basic Properties
Compound ID
E3L004975
Internal ID
BDB004975
Molecular formula
C29H31BrN6O4
Molecular weight
607.509000
Exact mass
606.159016
XLogP
3.3317
TPSA
139.5400
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 5.89000000 nM
1 activity record(s) imported
InChIKey
KVMFMAFRXJBOKN-UHFFFAOYSA-N
SMILES
CC(C)OC(=O)N(C)CC(Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
Aliases
BDBM116805 (preferred) propan-2-yl N-[2-[3-[(4-bromobenzoyl)amino]phenyl]-2-[(8-carbamoyl-6,7-dihydroquinazolin-4-yl)amino]ethyl]-N-methylcarbamate (source_name) BDBM116805 (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:BDBM116805 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116805 Open - 10.7270/Q21G0JZX
PubChem CID68078785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)N(C)CC(Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004975/BDB004975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004975/BDB004975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004975/BDB004975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004975/BDB004975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004975/BDB004975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116805 IC50 5.89 nM Very high DOI: 10.7270/Q21G0JZX 1