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BDBM50022354

E3L044118
Internal ID: BDB044118
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044118/BDB044118.sdf
Basic Properties
Compound ID
E3L044118
Internal ID
BDB044118
Molecular formula
C38H52N4O3S
Molecular weight
644.926000
Exact mass
644.376013
XLogP
6.4206
TPSA
107.1100
HBA / HBD
5 / 4
Rotatable bonds
16
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
IFCFNTZOGXOQEH-KSXVSBSBSA-N
SMILES
O=C(NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1)C(Cc1ccccc1)Cc1ccccc1
Aliases
BDBM50022354 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-3-cyclohexylsulfanyl-2-hydroxy-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-3-phenyl-propionamide (source_name) BDBM50022354 (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:BDBM50022354 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022354 Open - 10.1021/jm00394a035 PMID: 3118024
PubChem CID44308358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1)C(Cc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044118/BDB044118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044118/BDB044118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044118/BDB044118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044118/BDB044118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044118/BDB044118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022354 IC50 20 nM High DOI: 10.1021/jm00394a035
PMID: 3118024 		1