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BDBM50453822

E3L056861
Internal ID: BDB056861
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056861/BDB056861.sdf
Basic Properties
Compound ID
E3L056861
Internal ID
BDB056861
Molecular formula
C30H27N7O3
Molecular weight
533.592000
Exact mass
533.217538
XLogP
5.2633
TPSA
119.5600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 5.80000000 nM
2 activity record(s) imported
InChIKey
CPKWRHVMDOSXKE-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
Aliases
BDBM50453822 (preferred) 4-(prop-2-enoylamino)-N-[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide (source_name) BDBM50453822 (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:BDBM50453822 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453822 Open - 10.1016/j.bmcl.2017.08.016 PMID: 28818446
PubChem CID134153498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056861/BDB056861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056861/BDB056861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056861/BDB056861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056861/BDB056861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056861/BDB056861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50453822 IC50 44 nM High DOI: 10.1016/j.bmcl.2017.08.016
PMID: 28818446 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50453822 EC50 5.8 nM Very high DOI: 10.1016/j.bmcl.2017.08.016
PMID: 28818446 		1