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BDBM50224558

E3L048881
Internal ID: BDB048881
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048881/BDB048881.sdf
Basic Properties
Compound ID
E3L048881
Internal ID
BDB048881
Molecular formula
C30H46N6O6
Molecular weight
586.734000
Exact mass
586.347883
XLogP
0.9928
TPSA
188.5300
HBA / HBD
8 / 6
Rotatable bonds
17
Heavy atoms / rings
42 / 2
Activity summary
Ki unknown 740000.00000000 nM
2 activity record(s) imported
InChIKey
HLLVGQRVFKYVAZ-YOARHHSOSA-N
SMILES
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C
Aliases
BDBM50224558 (preferred) methyl (2R)-2-[[(2R)-2-[[5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-7-methyloctanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (source_name) BDBM50224558 (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:BDBM50224558 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224558 Open - 10.1021/jm00364a019 PMID: 6352942
PubChem CID44282140 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)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048881/BDB048881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048881/BDB048881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048881/BDB048881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048881/BDB048881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048881/BDB048881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50224558 Ki 740000 nM Low DOI: 10.1021/jm00364a019
PMID: 6352942 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50224558 Ki 1000000 nM Low DOI: 10.1021/jm00364a019
PMID: 6352942 		1