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BDBM50244953

E3L049618
Internal ID: BDB049618
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049618/BDB049618.sdf
Basic Properties
Compound ID
E3L049618
Internal ID
BDB049618
Molecular formula
C28H37N7O4
Molecular weight
535.649000
Exact mass
535.290703
XLogP
4.7763
TPSA
141.4800
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
JWILUIVAYLRFIY-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
Aliases
BDBM50244953 (preferred) N-[4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (source_name) BDBM50244953 (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:BDBM50244953 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244953 Open - 10.1021/acs.jmedchem.8b00209 PMID: 29518312
PubChem CID137634634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049618/BDB049618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049618/BDB049618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049618/BDB049618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049618/BDB049618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049618/BDB049618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50244953 IC50 12 nM High DOI: 10.1021/acs.jmedchem.8b00209
PMID: 29518312 		1