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BDBM50028314

E3L044592
Internal ID: BDB044592
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044592/BDB044592.sdf
Basic Properties
Compound ID
E3L044592
Internal ID
BDB044592
Molecular formula
C28H46N4O5
Molecular weight
518.699000
Exact mass
518.346821
XLogP
2.4488
TPSA
136.6300
HBA / HBD
6 / 5
Rotatable bonds
16
Heavy atoms / rings
37 / 1
Activity summary
IC50 unknown 140000.00000000 nM
1 activity record(s) imported
InChIKey
GXZVQWUNJMHBNF-CGNAOQOPSA-N
SMILES
CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)NC(C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1ccccc1
Aliases
BDBM50028314 (preferred) N-(3-{1-Hydroxy-2-[1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethylamino}-1-isopropyl-2-oxo-3-phenyl-propyl)-3-methyl-butyramide (source_name) BDBM50028314 (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:BDBM50028314 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028314 Open - 10.1021/jm00175a006 PMID: 6767029
PubChem CID44340274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)NC(C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044592/BDB044592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044592/BDB044592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044592/BDB044592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044592/BDB044592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044592/BDB044592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028314 IC50 140000 nM Low DOI: 10.1021/jm00175a006
PMID: 6767029 		1