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BDBM50226298

E3L048913
Internal ID: BDB048913
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048913/BDB048913.sdf
Basic Properties
Compound ID
E3L048913
Internal ID
BDB048913
Molecular formula
C47H67N7O10
Molecular weight
890.092000
Exact mass
889.494941
XLogP
4.0540
TPSA
253.0700
HBA / HBD
10 / 9
Rotatable bonds
22
Heavy atoms / rings
64 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JVHYJYRMDZDSFP-VOHVACSJSA-N
SMILES
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Aliases
BDBM50226298 (preferred) BDBM50226298 (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:BDBM50226298 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50226298 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048913/BDB048913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048913/BDB048913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048913/BDB048913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048913/BDB048913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048913/BDB048913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50226298 IC50 >100000 nM Low DOI: 10.1021/jm00157a006
PMID: 3543358 		1