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BDBM50010427

E3L043650
Internal ID: BDB043650
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043650/BDB043650.sdf
Basic Properties
Compound ID
E3L043650
Internal ID
BDB043650
Molecular formula
C39H60N8O7
Molecular weight
752.958000
Exact mass
752.458496
XLogP
2.9727
TPSA
226.7600
HBA / HBD
10 / 7
Rotatable bonds
18
Heavy atoms / rings
54 / 3
Activity summary
IC50 unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
MFAFAEJTFBGXMU-SJWYQIPUSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010427 (preferred) BOC-Phe-Gly-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]amide (source_name) BDBM50010427 (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:BDBM50010427 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010427 Open - 10.1021/jm00115a016 PMID: 1956045
PubChem CID44339906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043650/BDB043650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043650/BDB043650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043650/BDB043650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043650/BDB043650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043650/BDB043650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010427 IC50 2.5 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1