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BDBM50028319

E3L044595
Internal ID: BDB044595
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044595/BDB044595.sdf
Basic Properties
Compound ID
E3L044595
Internal ID
BDB044595
Molecular formula
C23H44N4O5
Molecular weight
456.628000
Exact mass
456.331171
XLogP
1.0813
TPSA
150.6200
HBA / HBD
5 / 5
Rotatable bonds
14
Heavy atoms / rings
32 / 0
Activity summary
IC50 > 330000.00000000 nM
1 activity record(s) imported
InChIKey
OAKLHNQDDQMTRC-JMCPUQKHSA-N
SMILES
CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C
Aliases
BDBM50028319 (preferred) 3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoic acid amide (source_name) BDBM50028319 (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:BDBM50028319 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028319 Open - 10.1021/jm00175a006 PMID: 6767029
PubChem CID44340351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044595/BDB044595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044595/BDB044595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044595/BDB044595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044595/BDB044595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044595/BDB044595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028319 IC50 >330000 nM Low DOI: 10.1021/jm00175a006
PMID: 6767029 		1