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N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

E3L062532
Internal ID: BDB062532
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062532/BDB062532.sdf
Basic Properties
Compound ID
E3L062532
Internal ID
BDB062532
Molecular formula
C13H12N4O
Molecular weight
240.266000
Exact mass
240.101111
XLogP
2.7101
TPSA
62.8300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
DJHHJFCJDPLIQB-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2ncnc3[nH]ccc23)cc1
Aliases
BDBM50602900 (preferred) N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50602900 (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:BDBM50602900 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602900 Open - 10.7270/Q2K078D7
PubChem CID110875107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2ncnc3[nH]ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062532/BDB062532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062532/BDB062532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062532/BDB062532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062532/BDB062532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062532/BDB062532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50602900 Kd 3500 nM Low DOI: 10.7270/Q2K078D7 1