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BDBM50367081

E3L054227
Internal ID: BDB054227
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054227/BDB054227.sdf
Basic Properties
Compound ID
E3L054227
Internal ID
BDB054227
Molecular formula
C27H43N3O6
Molecular weight
505.656000
Exact mass
505.315186
XLogP
1.9656
TPSA
133.8300
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
36 / 1
Activity summary
Ki unknown 230000.00000000 nM
1 activity record(s) imported
InChIKey
HTBYANKKRDNHDQ-MLCQCVOFSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(C)C)C(C)C
Aliases
BDBM50367081 (preferred) 2-{2-[2-(2-Hydroxy-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-3-methyl-butyrylamino}-3-phenyl-propionic acid methyl ester (source_name) BDBM50367081 (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:BDBM50367081 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367081 Open - 10.1021/jm00347a024 PMID: 7045370
PubChem CID73345715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054227/BDB054227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054227/BDB054227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054227/BDB054227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054227/BDB054227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054227/BDB054227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367081 Ki 230000 nM Low DOI: 10.1021/jm00347a024
PMID: 7045370 		1