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BDBM155567

E3L006818
Internal ID: BDB006818
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB006818/BDB006818.sdf
Basic Properties
Compound ID
E3L006818
Internal ID
BDB006818
Molecular formula
C24H25ClFN5O4
Molecular weight
501.946000
Exact mass
501.157910
XLogP
4.2075
TPSA
120.4400
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.60000000 nM
3 activity record(s) imported
InChIKey
IYDPFVSCKFTRQD-UHFFFAOYSA-N
SMILES
COc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1cc(C)[nH]n1
Aliases
BDBM155567 (preferred) 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (source_name) BDBM155567 (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:BDBM155567 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155567 Open - 10.7270/Q2MW2FWZ; 10.7270/Q28K77Z2; 10.7270/Q2ZG6V8B
PubChem CID117776673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1cc(C)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006818/BDB006818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006818/BDB006818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006818/BDB006818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006818/BDB006818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006818/BDB006818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155567 IC50 0.6 nM Very high DOI: 10.7270/Q2MW2FWZ 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155567 IC50 0.6 nM Very high DOI: 10.7270/Q2ZG6V8B 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155567 IC50 0.6 nM Very high DOI: 10.7270/Q28K77Z2 1