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BDBM50427565

E3L055699
Internal ID: BDB055699
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055699/BDB055699.sdf
Basic Properties
Compound ID
E3L055699
Internal ID
BDB055699
Molecular formula
C24H25ClN2
Molecular weight
376.931000
Exact mass
376.170626
XLogP
5.5564
TPSA
15.2700
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7600.00000000 nM
2 activity record(s) imported
InChIKey
FCWGSUKXROLTNW-RTWAWAEBSA-N
SMILES
Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
Aliases
BDBM50427565 (preferred) N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Chloro-N-Phenylaniline (source_name) BDBM50427565 (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:BDBM50427565 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427565 Open - 10.1021/jm3017078 PMID: 23425156
PubChem CID11632240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055699/BDB055699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055699/BDB055699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055699/BDB055699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055699/BDB055699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055699/BDB055699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427565 IC50 14000 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427565 IC50 7600 nM Low DOI: 10.1021/jm3017078
PMID: 23425156 		1