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BDBM50204694

E3L048420
Internal ID: BDB048420
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048420/BDB048420.sdf
Basic Properties
Compound ID
E3L048420
Internal ID
BDB048420
Molecular formula
C29H27N3O3
Molecular weight
465.553000
Exact mass
465.205242
XLogP
5.0538
TPSA
98.2400
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 8090.00000000 nM
2 activity record(s) imported
InChIKey
VKPCXCHYSBVEMW-HCGLCNNCSA-N
SMILES
O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
Aliases
BDBM50204694 (preferred) BDBM50204694 (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:BDBM50204694 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50204694 Open - 10.1016/j.bmc.2007.01.012; 10.1021/jm901443h PMID: 17287122; 20000735
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048420/BDB048420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048420/BDB048420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048420/BDB048420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048420/BDB048420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048420/BDB048420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50204694 IC50 8090 nM Low DOI: 10.1021/jm901443h
PMID: 20000735 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50204694 IC50 8090 nM Low DOI: 10.1016/j.bmc.2007.01.012
PMID: 17287122 		1