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BDBM50024172

E3L044501
Internal ID: BDB044501
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044501/BDB044501.sdf
Basic Properties
Compound ID
E3L044501
Internal ID
BDB044501
Molecular formula
C43H65N5O10
Molecular weight
812.018000
Exact mass
811.473143
XLogP
3.2965
TPSA
221.4900
HBA / HBD
10 / 7
Rotatable bonds
24
Heavy atoms / rings
58 / 2
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
WBHAHKAAUWGEAL-WKXYWZNJSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
Aliases
BDBM50024172 (preferred) BDBM50024172 (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:BDBM50024172 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024172 Open - 10.1021/jm00157a006 PMID: 3543358
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](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044501/BDB044501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044501/BDB044501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044501/BDB044501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044501/BDB044501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044501/BDB044501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024172 IC50 1000 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1