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BDBM50027899

E3L044586
Internal ID: BDB044586
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044586/BDB044586.sdf
Basic Properties
Compound ID
E3L044586
Internal ID
BDB044586
Molecular formula
C24H37N3O4
Molecular weight
431.577000
Exact mass
431.278407
XLogP
2.3474
TPSA
110.5200
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
31 / 1
Activity summary
Ki unknown 400000.00000000 nM
2 activity record(s) imported
InChIKey
FRXPCCQAULDMDT-LBUIRZMLSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C/C=C/[C@@H](N)CC(C)C)C(C)C
Aliases
BDBM50027899 (preferred) 2-[2-(5-Amino-7-methyl-oct-3-enoylamino)-3-methyl-butyrylamino]-3-phenyl-propionic acid methyl ester (source_name) BDBM50027899 (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:BDBM50027899 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027899 Open - 10.1021/jm00376a023 PMID: 6384520
PubChem CID44276843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C/C=C/[C@@H](N)CC(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044586/BDB044586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044586/BDB044586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044586/BDB044586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044586/BDB044586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044586/BDB044586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027899 Ki 800000 nM Low DOI: 10.1021/jm00376a023
PMID: 6384520 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027899 Ki 400000 nM Low DOI: 10.1021/jm00376a023
PMID: 6384520 		1