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BDBM50002971

E3L043142
Internal ID: BDB043142
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043142/BDB043142.sdf
Basic Properties
Compound ID
E3L043142
Internal ID
BDB043142
Molecular formula
C34H49N5O5S
Molecular weight
639.863000
Exact mass
639.345441
XLogP
4.0556
TPSA
146.8800
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 770.00000000 nM
1 activity record(s) imported
InChIKey
FYDPHJLAPZGAEJ-WBUPHKQUSA-N
SMILES
CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Aliases
BDBM50002971 (preferred) 4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclohexylmethyl-2-hydroxy-4-(pyridin-2-ylsulfanyl)-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl ester (source_name) BDBM50002971 (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:BDBM50002971 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002971 Open - 10.1021/jm00097a010 PMID: 1404233
PubChem CID44345110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043142/BDB043142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043142/BDB043142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043142/BDB043142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043142/BDB043142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043142/BDB043142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002971 IC50 770 nM Moderate DOI: 10.1021/jm00097a010
PMID: 1404233 		1