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BDBM50046813

E3L044912
Internal ID: BDB044912
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044912/BDB044912.sdf
Basic Properties
Compound ID
E3L044912
Internal ID
BDB044912
Molecular formula
C25H47N3O7
Molecular weight
501.665000
Exact mass
501.341401
XLogP
2.8232
TPSA
154.0600
HBA / HBD
6 / 5
Rotatable bonds
12
Heavy atoms / rings
35 / 0
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YFYJTMYWPJCXPG-UHFFFAOYSA-N
SMILES
CCC(C)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)O
Aliases
BDBM50046813 (preferred) 4-[2-(2-tert-Butoxycarbonylamino-3,3-dimethyl-butyrylamino)-3-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid (source_name) BDBM50046813 (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:BDBM50046813 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046813 Open - 10.1021/jm00056a007 PMID: 8474103
PubChem CID44362231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044912/BDB044912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044912/BDB044912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044912/BDB044912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044912/BDB044912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044912/BDB044912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046813 IC50 >10000 nM Low DOI: 10.1021/jm00056a007
PMID: 8474103 		1