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BDBM50446441

E3L056583
Internal ID: BDB056583
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056583/BDB056583.sdf
Basic Properties
Compound ID
E3L056583
Internal ID
BDB056583
Molecular formula
C20H17N7
Molecular weight
355.405000
Exact mass
355.154544
XLogP
3.9414
TPSA
87.2100
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
XSJWROYTYXTZKU-UHFFFAOYSA-N
SMILES
c1cnn(Cc2ccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)cc2)c1
Aliases
BDBM50446441 (preferred) 2-(1H-pyrazol-4-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-amine (source_name) BDBM50446441 (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:BDBM50446441 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446441 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68291007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cnn(Cc2ccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056583/BDB056583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056583/BDB056583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056583/BDB056583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056583/BDB056583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056583/BDB056583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446441 IC50 4200 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1