< Back to small molecule database

BDBM635953

E3L031751
Internal ID: BDB031751
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031751/BDB031751.sdf
Basic Properties
Compound ID
E3L031751
Internal ID
BDB031751
Molecular formula
C29H30ClN7O4S
Molecular weight
608.124000
Exact mass
607.176851
XLogP
4.4941
TPSA
142.2000
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 1981.00000000 nM
1 activity record(s) imported
InChIKey
BXRQHDUUZXKTBX-WRONEBCDSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)C)nc(N5CCS(=O)(=O)CC5)c4Cl)n[nH]c3c1)C(=O)N2
Aliases
BDBM635953 (preferred) (2'S,3R)-2'-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propan-2-ylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM635953 (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:BDBM635953 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635953 Open - 10.7270/Q2SF319T
PubChem CID166128963 Open -
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(C(C)C)nc(N5CCS(=O)(=O)CC5)c4Cl)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031751/BDB031751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031751/BDB031751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031751/BDB031751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031751/BDB031751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031751/BDB031751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635953 IC50 1981 nM Low DOI: 10.7270/Q2SF319T 1