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BDBM50446457

E3L056599
Internal ID: BDB056599
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056599/BDB056599.sdf
Basic Properties
Compound ID
E3L056599
Internal ID
BDB056599
Molecular formula
C17H14ClN5
Molecular weight
323.787000
Exact mass
323.093773
XLogP
4.3604
TPSA
58.5300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PWUBQFAXBPLSTN-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3[nH]2)cn1
Aliases
BDBM50446457 (preferred) N-(2-chlorophenyl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine (source_name) BDBM50446457 (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:BDBM50446457 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446457 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68291448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3[nH]2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056599/BDB056599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056599/BDB056599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056599/BDB056599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056599/BDB056599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056599/BDB056599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446457 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1