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BDBM50027895

E3L044583
Internal ID: BDB044583
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044583/BDB044583.sdf
Basic Properties
Compound ID
E3L044583
Internal ID
BDB044583
Molecular formula
C23H36N4O5
Molecular weight
448.564000
Exact mass
448.268570
XLogP
0.5173
TPSA
139.6200
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
32 / 1
Activity summary
Ki unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
QHZUSGJBUQRKCT-BJLQDIEVSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C
Aliases
BDBM50027895 (preferred) 2-{2-[2-(2-Amino-4-methyl-pentanoylamino)-acetylamino]-3-methyl-butyrylamino}-3-phenyl-propionic acid methyl ester (source_name) BDBM50027895 (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:BDBM50027895 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027895 Open - 10.1021/jm00376a023 PMID: 6384520
PubChem CID44276829 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)CNC(=O)[C@@H](N)CC(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044583/BDB044583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044583/BDB044583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044583/BDB044583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044583/BDB044583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044583/BDB044583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027895 Ki 1000000 nM Low DOI: 10.1021/jm00376a023
PMID: 6384520 		1