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BDBM50418232

E3L055461
Internal ID: BDB055461
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055461/BDB055461.sdf
Basic Properties
Compound ID
E3L055461
Internal ID
BDB055461
Molecular formula
C16H19N7
Molecular weight
309.377000
Exact mass
309.170194
XLogP
2.5388
TPSA
118.5300
HBA / HBD
6 / 4
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 2512.00000000 nM
1 activity record(s) imported
InChIKey
LDKHTALMQVJDPD-UHFFFAOYSA-N
SMILES
Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1
Aliases
BDBM50418232 (preferred) 6-(3-Amino-1H-indazol-6-yl)-N4-cyclopentyl-2,4-pyrimidinediamine (source_name) BDBM50418232 (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:BDBM50418232 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418232 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46214649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055461/BDB055461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055461/BDB055461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055461/BDB055461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055461/BDB055461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055461/BDB055461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418232 IC50 2512 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1