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BDBM50446439

E3L056581
Internal ID: BDB056581
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056581/BDB056581.sdf
Basic Properties
Compound ID
E3L056581
Internal ID
BDB056581
Molecular formula
C18H17N5O2
Molecular weight
335.367000
Exact mass
335.138225
XLogP
3.7138
TPSA
87.8500
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
UIEXDKQSWATHMD-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC
Aliases
BDBM50446439 (preferred) N-(3,4-Dimethoxyphenyl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine (source_name) BDBM50446439 (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:BDBM50446439 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446439 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68291131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056581/BDB056581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056581/BDB056581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056581/BDB056581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056581/BDB056581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056581/BDB056581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446439 IC50 2600 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1