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BDBM50077686

E3L045403
Internal ID: BDB045403
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045403/BDB045403.sdf
Basic Properties
Compound ID
E3L045403
Internal ID
BDB045403
Molecular formula
C19H22ClNO2
Molecular weight
331.843000
Exact mass
331.133907
XLogP
4.0109
TPSA
30.4900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 25000.00000000 nM
2 activity record(s) imported
InChIKey
BIPGSFPDFZLUIK-MOPGFXCFSA-N
SMILES
COc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1
Aliases
BDBM50077686 (preferred) (3R,4R)-4-(4-Chloro-phenyl)-3-(4-methoxy-benzyloxy)-piperidine (source_name) BDBM50077686 (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:BDBM50077686 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077686 Open - 10.1016/s0960-894x(99)00195-x; 10.1021/jm901885s PMID: 10360744; 20731374
PubChem CID44279227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045403/BDB045403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045403/BDB045403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045403/BDB045403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045403/BDB045403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045403/BDB045403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077686 IC50 25000 nM Low DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077686 IC50 26000 nM Low DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1