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BDBM50406409

E3L055249
Internal ID: BDB055249
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055249/BDB055249.sdf
Basic Properties
Compound ID
E3L055249
Internal ID
BDB055249
Molecular formula
C35H41N7O4
Molecular weight
623.758000
Exact mass
623.322003
XLogP
1.5981
TPSA
171.1000
HBA / HBD
6 / 6
Rotatable bonds
17
Heavy atoms / rings
46 / 4
Activity summary
Kd unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
WVWCNNDRPSTJGK-YDPTYEFTSA-N
SMILES
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Aliases
BDBM50406409 (preferred) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanamide (source_name) BDBM50406409 (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:BDBM50406409 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406409 Open - 10.1021/jm00170a006 PMID: 2197411
PubChem CID10394156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055249/BDB055249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055249/BDB055249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055249/BDB055249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055249/BDB055249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055249/BDB055249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406409 Kd 220 nM Moderate DOI: 10.1021/jm00170a006
PMID: 2197411 		1