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N-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

E3L041050
Internal ID: BDB041050
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB041050/BDB041050.sdf
Basic Properties
Compound ID
E3L041050
Internal ID
BDB041050
Molecular formula
C9H8N6
Molecular weight
200.205000
Exact mass
200.081044
XLogP
1.4246
TPSA
82.2800
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
15 / 3
Activity summary
Kd unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
BHRDBYKSAWCZPD-UHFFFAOYSA-N
SMILES
c1cc(Nc2ncnc3[nH]ccc23)[nH]n1
Aliases
BDBM769498 (preferred) N-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM769498 (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:BDBM769498 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM769498 Open - 10.7270/Q2CC15F3
PubChem CID177821835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(Nc2ncnc3[nH]ccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041050/BDB041050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041050/BDB041050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041050/BDB041050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041050/BDB041050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041050/BDB041050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM769498 Kd 1200 nM Low DOI: 10.7270/Q2CC15F3 1