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BDBM116709

E3L004892
Internal ID: BDB004892
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004892/BDB004892.sdf
Basic Properties
Compound ID
E3L004892
Internal ID
BDB004892
Molecular formula
C28H33F2N5O
Molecular weight
493.602000
Exact mass
493.265317
XLogP
5.5538
TPSA
69.0900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
BZJOCZCFTSVKLT-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(CCN2CCCC2)NC2=NC=NC=CCCC=C2)c1)C1=C(F)C=CCC1F
Aliases
BDBM116709 (preferred) N-[3-[1-(6,7-dihydro-1H-1,3-diazecin-10-ylideneamino)-3-pyrrolidin-1-ylpropyl]phenyl]-2,6-difluorocyclohexa-1,3-diene-1-carboxamide (source_name) BDBM116709 (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:BDBM116709 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116709 Open - 10.7270/Q21G0JZX
PubChem CID137078396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(CCN2CCCC2)NC2=NC=NC=CCCC=C2)c1)C1=C(F)C=CCC1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004892/BDB004892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004892/BDB004892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004892/BDB004892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004892/BDB004892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004892/BDB004892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116709 IC50 3.6 nM Very high DOI: 10.7270/Q21G0JZX 1