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BDBM50002975

E3L043146
Internal ID: BDB043146
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043146/BDB043146.sdf
Basic Properties
Compound ID
E3L043146
Internal ID
BDB043146
Molecular formula
C36H53N5O5S
Molecular weight
667.917000
Exact mass
667.376741
XLogP
4.8358
TPSA
146.8800
HBA / HBD
8 / 4
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
LVGMKZGFMFKDTM-PTMYVKAOSA-N
SMILES
CCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Aliases
BDBM50002975 (preferred) 4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclohexylmethyl-2-hydroxy-4-(pyridin-2-ylsulfanyl)-butylcarbamoyl]-butylcarbamoyl}-2-phenyl-ethyl ester (source_name) BDBM50002975 (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:BDBM50002975 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002975 Open - 10.1021/jm00097a010 PMID: 1404233
PubChem CID44345017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(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/BDB043146/BDB043146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043146/BDB043146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043146/BDB043146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043146/BDB043146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043146/BDB043146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002975 IC50 37 nM High DOI: 10.1021/jm00097a010
PMID: 1404233 		1