< Back to small molecule database

BDBM50384168

E3L054686
Internal ID: BDB054686
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054686/BDB054686.sdf
Basic Properties
Compound ID
E3L054686
Internal ID
BDB054686
Molecular formula
C27H35N9O
Molecular weight
501.639000
Exact mass
501.296457
XLogP
3.7250
TPSA
89.0400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
HCDXOVUMIOIELK-UHFFFAOYSA-N
SMILES
Cc1c(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cnn1C
Aliases
BDBM50384168 (preferred) [4-[[7-Cyclopentyl-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (source_name) BDBM50384168 (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:BDBM50384168 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384168 Open - 10.1016/j.bmcl.2012.04.085 PMID: 22607669
PubChem CID70689941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cnn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054686/BDB054686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054686/BDB054686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054686/BDB054686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054686/BDB054686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054686/BDB054686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384168 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2012.04.085
PMID: 22607669 		1