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BDBM50005318

E3L043273
Internal ID: BDB043273
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043273/BDB043273.sdf
Basic Properties
Compound ID
E3L043273
Internal ID
BDB043273
Molecular formula
C39H66N4O6
Molecular weight
686.979000
Exact mass
686.498236
XLogP
6.1921
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
49 / 2
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
GXVPEBUAPYPATI-HTFLNRIMSA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Aliases
BDBM50005318 (preferred) {1-[1-(4-Butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-5-methyl-hexylcarbamoyl)-pentylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50005318 (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:BDBM50005318 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005318 Open - 10.1021/jm00083a006 PMID: 1548675
PubChem CID44380919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043273/BDB043273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043273/BDB043273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043273/BDB043273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043273/BDB043273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043273/BDB043273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005318 IC50 2.1 nM Very high DOI: 10.1021/jm00083a006
PMID: 1548675 		1