< Back to small molecule database

BDBM50355530

E3L053854
Internal ID: BDB053854
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053854/BDB053854.sdf
Basic Properties
Compound ID
E3L053854
Internal ID
BDB053854
Molecular formula
C25H29ClF2N2O3
Molecular weight
478.967000
Exact mass
478.183477
XLogP
3.7954
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
UFNDAMPQZLFUFY-NLFFAJNJSA-N
SMILES
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
Aliases
BDBM50355530 (preferred) (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355530 (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:BDBM50355530 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355530 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID42641905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053854/BDB053854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053854/BDB053854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053854/BDB053854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053854/BDB053854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053854/BDB053854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355530 IC50 110 nM Moderate DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355530 IC50 1.2 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1