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BDBM50002987

E3L043158
Internal ID: BDB043158
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043158/BDB043158.sdf
Basic Properties
Compound ID
E3L043158
Internal ID
BDB043158
Molecular formula
C34H50N6O5S2
Molecular weight
686.945000
Exact mass
686.328411
XLogP
3.7937
TPSA
159.7700
HBA / HBD
10 / 4
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
LWOMUKMVKQHDJB-KRCBVYEFSA-N
SMILES
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncccn1
Aliases
BDBM50002987 (preferred) BDBM50002987 (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:BDBM50002987 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002987 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)CCSc1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043158/BDB043158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043158/BDB043158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043158/BDB043158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043158/BDB043158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043158/BDB043158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002987 IC50 41 nM High DOI: 10.1021/jm00097a010
PMID: 1404233 		1