< Back to small molecule database

BDBM636062

E3L031859
Internal ID: BDB031859
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031859/BDB031859.sdf
Basic Properties
Compound ID
E3L031859
Internal ID
BDB031859
Molecular formula
C26H24N6O4
Molecular weight
484.516000
Exact mass
484.185903
XLogP
3.4557
TPSA
130.2600
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5476.00000000 nM
1 activity record(s) imported
InChIKey
UIJBTFOXBSSWCE-QLXKLKPCSA-N
SMILES
CNC(=O)c1ccc(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c(OC)n1
Aliases
BDBM636062 (preferred) 6-methoxy-5-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N-methylpyridine-2-carboxamide (source_name) BDBM636062 (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:BDBM636062 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636062 Open - 10.7270/Q2SF319T
PubChem CID166129114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031859/BDB031859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031859/BDB031859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031859/BDB031859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031859/BDB031859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031859/BDB031859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636062 IC50 5476 nM Low DOI: 10.7270/Q2SF319T 1