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BDBM50010424

E3L043647
Internal ID: BDB043647
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043647/BDB043647.sdf
Basic Properties
Compound ID
E3L043647
Internal ID
BDB043647
Molecular formula
C40H62N8O7
Molecular weight
766.985000
Exact mass
766.474146
XLogP
3.3612
TPSA
226.7600
HBA / HBD
10 / 7
Rotatable bonds
18
Heavy atoms / rings
55 / 3
Activity summary
IC50 unknown 0.53000000 nM
1 activity record(s) imported
InChIKey
ROYKKXNENWERFL-ZJEVERBASA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010424 (preferred) BOC-Phe-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]amide (source_name) BDBM50010424 (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:BDBM50010424 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010424 Open - 10.1021/jm00115a016 PMID: 1956045
PubChem CID15109747 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)[C@H](C)NC(=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/BDB043647/BDB043647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043647/BDB043647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043647/BDB043647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043647/BDB043647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043647/BDB043647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010424 IC50 0.53 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1