< Back to small molecule database

BDBM50355528

E3L053852
Internal ID: BDB053852
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053852/BDB053852.sdf
Basic Properties
Compound ID
E3L053852
Internal ID
BDB053852
Molecular formula
C22H22Cl2F2N2O2
Molecular weight
455.332000
Exact mass
454.102640
XLogP
4.2599
TPSA
52.5700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
FWYULHNNWLZLLU-ZHRRBRCNSA-N
SMILES
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
Aliases
BDBM50355528 (preferred) (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355528 (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:BDBM50355528 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355528 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID42642010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053852/BDB053852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053852/BDB053852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053852/BDB053852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053852/BDB053852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053852/BDB053852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355528 IC50 1.2 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355528 IC50 145 nM Moderate DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1