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BDBM50341246

E3L053208
Internal ID: BDB053208
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053208/BDB053208.sdf
Basic Properties
Compound ID
E3L053208
Internal ID
BDB053208
Molecular formula
C24H32N8O2
Molecular weight
464.574000
Exact mass
464.264822
XLogP
2.6864
TPSA
134.0800
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
ANERBUIPYRATIP-VLIAUNLRSA-N
SMILES
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
Aliases
BDBM50341246 (preferred) (2S,5R)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl]-N-cyclohexyl-5-methyl-2-morpholinecarboxamide (source_name) BDBM50341246 (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:BDBM50341246 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341246 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51354036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053208/BDB053208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053208/BDB053208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053208/BDB053208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053208/BDB053208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053208/BDB053208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341246 IC50 <10000 nM Uncertain DOI: 10.1021/jm101527u
PMID: 21341675 		1