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Jak-IN-29

E3L063171
Internal ID: BDB063171
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063171/BDB063171.sdf
Basic Properties
Compound ID
E3L063171
Internal ID
BDB063171
Molecular formula
C17H14ClN5O2
Molecular weight
355.785000
Exact mass
355.083602
XLogP
3.4217
TPSA
113.1600
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
PYJOHIHCMNCVLZ-UHFFFAOYSA-N
SMILES
NC(=O)c1cnc(Nc2cccc(O)n2)cc1Nc1ccccc1Cl
Aliases
BDBM50613372 (preferred) Jak-IN-29 (source_name) BDBM50613372 (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:BDBM50613372 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613372 Open - 10.7270/Q26M3C28 PMID: 37312861
PubChem CID168510302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cnc(Nc2cccc(O)n2)cc1Nc1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063171/BDB063171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063171/BDB063171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063171/BDB063171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063171/BDB063171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063171/BDB063171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50613372 IC50 >2500 nM Low DOI: 10.7270/Q26M3C28
PMID: 37312861 		1