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BDBM50434618

E3L056021
Internal ID: BDB056021
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056021/BDB056021.sdf
Basic Properties
Compound ID
E3L056021
Internal ID
BDB056021
Molecular formula
C30H31FN6O4
Molecular weight
558.614000
Exact mass
558.239082
XLogP
4.5008
TPSA
120.6100
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
IIWNWGTVQWYQGV-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(F)cc1
Aliases
BDBM50434618 (preferred) N-[5-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (source_name) BDBM50434618 (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:BDBM50434618 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434618 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID71659101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056021/BDB056021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056021/BDB056021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056021/BDB056021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056021/BDB056021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056021/BDB056021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434618 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1