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BDBM50241984

E3L049521
Internal ID: BDB049521
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049521/BDB049521.sdf
Basic Properties
Compound ID
E3L049521
Internal ID
BDB049521
Molecular formula
C34H26Br6N4O8
Molecular weight
1098.026000
Exact mass
1091.685086
XLogP
9.6436
TPSA
175.9800
HBA / HBD
10 / 4
Rotatable bonds
2
Heavy atoms / rings
52 / 8
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
GDQQKBZRPYUTRS-UHFFFAOYSA-N
SMILES
O=NC1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CC(N=O)C(=O)NCCc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC1=O
Aliases
BDBM50241984 (preferred) BDBM50241984 (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:BDBM50241984 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241984 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(c(Br)c2)Oc2cc(cc(Br)c2O)CC(N=O)C(=O)NCCc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049521/BDB049521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049521/BDB049521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049521/BDB049521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049521/BDB049521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049521/BDB049521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50241984 IC50 1700 nM Low DOI: 10.1021/np300764u
PMID: 23249297 		1