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BDBM155570

E3L006821
Internal ID: BDB006821
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB006821/BDB006821.sdf
Basic Properties
Compound ID
E3L006821
Internal ID
BDB006821
Molecular formula
C24H25ClF2N6O2
Molecular weight
502.953000
Exact mass
502.169558
XLogP
3.9994
TPSA
103.0100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.90000000 nM
3 activity record(s) imported
InChIKey
TYTPWTMXQPOHQI-UHFFFAOYSA-N
SMILES
CNC(=O)C1(Cc2ccc(F)c(Nc3cc(C)[nH]n3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1
Aliases
BDBM155570 (preferred) 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide (source_name) BDBM155570 (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:BDBM155570 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155570 Open - 10.7270/Q2MW2FWZ; 10.7270/Q28K77Z2; 10.7270/Q2ZG6V8B
PubChem CID117776539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1(Cc2ccc(F)c(Nc3cc(C)[nH]n3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006821/BDB006821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006821/BDB006821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006821/BDB006821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006821/BDB006821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006821/BDB006821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155570 IC50 0.9 nM Very high DOI: 10.7270/Q2MW2FWZ 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155570 IC50 0.9 nM Very high DOI: 10.7270/Q28K77Z2 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155570 IC50 0.9 nM Very high DOI: 10.7270/Q2ZG6V8B 1