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BDBM50022361

E3L044125
Internal ID: BDB044125
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044125/BDB044125.sdf
Basic Properties
Compound ID
E3L044125
Internal ID
BDB044125
Molecular formula
C30H44N4O4S
Molecular weight
556.773000
Exact mass
556.308327
XLogP
4.3980
TPSA
116.3400
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
WFNIZDKNVCUMCQ-HSJPWVCISA-N
SMILES
O=C(COc1ccccc1)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1
Aliases
BDBM50022361 (preferred) N-(1-Cyclohexylmethyl-3-cyclohexylsulfanyl-2-hydroxy-propyl)-3-(1H-imidazol-4-yl)-2-(2-phenoxy-acetylamino)-propionamide (source_name) BDBM50022361 (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:BDBM50022361 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022361 Open - 10.1021/jm00394a035 PMID: 3118024
PubChem CID44308283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccccc1)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044125/BDB044125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044125/BDB044125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044125/BDB044125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044125/BDB044125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044125/BDB044125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022361 IC50 430 nM Moderate DOI: 10.1021/jm00394a035
PMID: 3118024 		1