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BDBM50446982

E3L056618
Internal ID: BDB056618
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056618/BDB056618.sdf
Basic Properties
Compound ID
E3L056618
Internal ID
BDB056618
Molecular formula
C16H16FN9
Molecular weight
353.365000
Exact mass
353.151270
XLogP
2.5372
TPSA
109.2300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
QHXBWJSQXSYAGG-VIFPVBQESA-N
SMILES
C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
Aliases
BDBM50446982 (preferred) 2-N-((1S)-1-(5-Fluoropyrimidin-2-yl)ethyl)-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine (source_name) BDBM50446982 (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:BDBM50446982 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446982 Open - 10.1021/jm401546n PMID: 24359159
PubChem CID45275255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056618/BDB056618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056618/BDB056618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056618/BDB056618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056618/BDB056618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056618/BDB056618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446982 IC50 58 nM High DOI: 10.1021/jm401546n
PMID: 24359159 		1