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BDBM50406407

E3L055247
Internal ID: BDB055247
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055247/BDB055247.sdf
Basic Properties
Compound ID
E3L055247
Internal ID
BDB055247
Molecular formula
C42H60N8O6S
Molecular weight
805.059000
Exact mass
804.435653
XLogP
4.3149
TPSA
198.5100
HBA / HBD
9 / 6
Rotatable bonds
21
Heavy atoms / rings
57 / 4
Activity summary
Kd unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
TZVFBLXCGCHIFW-ZPEYPUEESA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50406407 (preferred) BDBM50406407 (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:BDBM50406407 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406407 Open - 10.1021/jm00170a006 PMID: 2197411
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055247/BDB055247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055247/BDB055247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055247/BDB055247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055247/BDB055247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055247/BDB055247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406407 Kd 1000 nM Moderate DOI: 10.1021/jm00170a006
PMID: 2197411 		1