< Back to small molecule database

BDBM50419725

E3L055512
Internal ID: BDB055512
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055512/BDB055512.sdf
Basic Properties
Compound ID
E3L055512
Internal ID
BDB055512
Molecular formula
C26H28FN3O2
Molecular weight
433.527000
Exact mass
433.216555
XLogP
5.2077
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 6.46000000 nM
1 activity record(s) imported
InChIKey
XGQGEYWNCFBSST-FQEVSTJZSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1[C@H]1C=CCCC1
Aliases
BDBM50419725 (preferred) [1-[(1R)-cyclohex-2-en-1-yl]-2-(5-fluoro-2-methylphenoxy)indol-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50419725 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50419725 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419725 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID57404035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1[C@H]1C=CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055512/BDB055512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055512/BDB055512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055512/BDB055512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055512/BDB055512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055512/BDB055512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419725 IC50 6.46 nM Very high DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1