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BDBM50328868

E3L052777
Internal ID: BDB052777
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052777/BDB052777.sdf
Basic Properties
Compound ID
E3L052777
Internal ID
BDB052777
Molecular formula
C35H40Cl3N3O5
Molecular weight
689.080000
Exact mass
687.203354
XLogP
7.1958
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 7.30000000 nM
2 activity record(s) imported
InChIKey
FYSLFQAQQSPKHF-WDYNHAJCSA-N
SMILES
CNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50328868 (preferred) 4-chloro-3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamido)methyl)phenethyl methylcarbamate (source_name) BDBM50328868 (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:BDBM50328868 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328868 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID52949145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052777/BDB052777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052777/BDB052777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052777/BDB052777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052777/BDB052777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052777/BDB052777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328868 IC50 7.3 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		2 source records