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BDBM636001

E3L031799
Internal ID: BDB031799
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031799/BDB031799.sdf
Basic Properties
Compound ID
E3L031799
Internal ID
BDB031799
Molecular formula
C23H19FN6O2
Molecular weight
430.443000
Exact mass
430.155352
XLogP
3.9300
TPSA
104.8200
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 625.00000000 nM
1 activity record(s) imported
InChIKey
KJZLFAOURNOQKC-LFVRLGFBSA-N
SMILES
COc1cnc(C)nc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3cccc(F)c34)ccc12
Aliases
BDBM636001 (preferred) (2'S,3R)-4-fluoro-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636001 (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:BDBM636001 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636001 Open - 10.7270/Q2SF319T
PubChem CID166128501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(C)nc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3cccc(F)c34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031799/BDB031799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031799/BDB031799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031799/BDB031799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031799/BDB031799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031799/BDB031799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636001 IC50 625 nM Moderate DOI: 10.7270/Q2SF319T 1