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BDBM50341249

E3L053211
Internal ID: BDB053211
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053211/BDB053211.sdf
Basic Properties
Compound ID
E3L053211
Internal ID
BDB053211
Molecular formula
C24H34N8O2
Molecular weight
466.590000
Exact mass
466.280472
XLogP
3.7255
TPSA
125.2900
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 126.00000000 nM
1 activity record(s) imported
InChIKey
FGVBXWYMYMNXGE-GDBMZVCRSA-N
SMILES
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
Aliases
BDBM50341249 (preferred) 1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}methylcarbamate (source_name) BDBM50341249 (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:BDBM50341249 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341249 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID54581311 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)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053211/BDB053211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053211/BDB053211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053211/BDB053211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053211/BDB053211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053211/BDB053211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341249 IC50 126 nM Moderate DOI: 10.1021/jm101527u
PMID: 21341675 		1