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BDBM50150778

E3L046790
Internal ID: BDB046790
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046790/BDB046790.sdf
Basic Properties
Compound ID
E3L046790
Internal ID
BDB046790
Molecular formula
C34H26Br4N4O8
Molecular weight
938.218000
Exact mass
933.848412
XLogP
8.5468
TPSA
175.9800
HBA / HBD
10 / 4
Rotatable bonds
2
Heavy atoms / rings
50 / 8
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
VRDYCFRZLGLDCE-UHFFFAOYSA-N
SMILES
O=NC1Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CC(N=O)C(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C=CNC1=O
Aliases
BDBM50150778 (preferred) BDBM50150778 (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:BDBM50150778 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150778 Open - 10.1021/np300764u PMID: 23249297
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=NC1Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CC(N=O)C(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C=CNC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046790/BDB046790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046790/BDB046790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046790/BDB046790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046790/BDB046790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046790/BDB046790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50150778 IC50 3900 nM Low DOI: 10.1021/np300764u
PMID: 23249297 		1