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BDBM635980

E3L031778
Internal ID: BDB031778
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031778/BDB031778.sdf
Basic Properties
Compound ID
E3L031778
Internal ID
BDB031778
Molecular formula
C27H26ClN7O3
Molecular weight
532.004000
Exact mass
531.178565
XLogP
3.7312
TPSA
119.5000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 16980.00000000 nM
1 activity record(s) imported
InChIKey
OGJISVFQZWZIMA-PPHZAIPVSA-N
SMILES
CCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(Nc4ncnc(N5CC(O)C5)c4Cl)n[nH]c3c2)c2cc(OC)ccc21
Aliases
BDBM635980 (preferred) (1R,2S)-2-[3-[[5-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]-1H-indazol-6-yl]-1'-ethyl-5'-methoxyspiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM635980 (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:BDBM635980 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635980 Open - 10.7270/Q2SF319T
PubChem CID166129465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(Nc4ncnc(N5CC(O)C5)c4Cl)n[nH]c3c2)c2cc(OC)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031778/BDB031778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031778/BDB031778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031778/BDB031778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031778/BDB031778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031778/BDB031778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635980 IC50 16980 nM Low DOI: 10.7270/Q2SF319T 1