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BDBM635952

E3L031750
Internal ID: BDB031750
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031750/BDB031750.sdf
Basic Properties
Compound ID
E3L031750
Internal ID
BDB031750
Molecular formula
C32H35N7O4
Molecular weight
581.677000
Exact mass
581.275053
XLogP
4.9821
TPSA
126.5200
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 11840.00000000 nM
1 activity record(s) imported
InChIKey
CBARCXVJBABQHT-LZKUQTENSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C5CC5)nc(N5C[C@@H](C)O[C@@H](C)C5)c4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM635952 (preferred) BDBM635952 (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:BDBM635952 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635952 Open - 10.7270/Q2SF319T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C5CC5)nc(N5C[C@@H](C)O[C@@H](C)C5)c4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031750/BDB031750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031750/BDB031750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031750/BDB031750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031750/BDB031750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031750/BDB031750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635952 IC50 11840 nM Low DOI: 10.7270/Q2SF319T 1