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BDBM50002979

E3L043150
Internal ID: BDB043150
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043150/BDB043150.sdf
Basic Properties
Compound ID
E3L043150
Internal ID
BDB043150
Molecular formula
C32H50N8O5S2
Molecular weight
690.937000
Exact mass
690.334559
XLogP
2.5272
TPSA
177.5900
HBA / HBD
11 / 4
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
CEVZFFRSTOBDSX-LJWNLINESA-N
SMILES
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnnn1C
Aliases
BDBM50002979 (preferred) BDBM50002979 (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:BDBM50002979 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002979 Open - 10.1021/jm00097a010 PMID: 1404233
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnnn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043150/BDB043150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043150/BDB043150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043150/BDB043150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043150/BDB043150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043150/BDB043150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002979 IC50 34 nM High DOI: 10.1021/jm00097a010
PMID: 1404233 		1