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BDBM50017796

E3L043964
Internal ID: BDB043964
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043964/BDB043964.sdf
Basic Properties
Compound ID
E3L043964
Internal ID
BDB043964
Molecular formula
C33H43N6O8P
Molecular weight
682.715000
Exact mass
682.287999
XLogP
2.6318
TPSA
203.0500
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
GVAHUOPZUZXLJB-YAZNYETNSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)P(=O)(O)O
Aliases
BDBM50017796 (preferred) 2-{1-[2-(3H-Imidazol-4-yl)-1-(3-methyl-1-phosphono-butylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethylcarbamoyl}-pyrrolidine-1-carboxylic acid benzyl ester (source_name) BDBM50017796 (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:BDBM50017796 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017796 Open - 10.1021/jm00127a041 PMID: 2661820
PubChem CID44290303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)P(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043964/BDB043964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043964/BDB043964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043964/BDB043964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043964/BDB043964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043964/BDB043964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017796 IC50 6400 nM Low DOI: 10.1021/jm00127a041
PMID: 2661820 		1