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BDBM50022869

E3L044272
Internal ID: BDB044272
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044272/BDB044272.sdf
Basic Properties
Compound ID
E3L044272
Internal ID
BDB044272
Molecular formula
C34H53N5O5S
Molecular weight
643.895000
Exact mass
643.376741
XLogP
4.9208
TPSA
145.4400
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
SOTZDMBUIDTGCD-KRCBVYEFSA-N
SMILES
CC(C)SC[C@H](O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022869 (preferred) BDBM50022869 (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:BDBM50022869 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022869 Open - 10.1021/jm00398a008 PMID: 3279206
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)SC[C@H](O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044272/BDB044272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044272/BDB044272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044272/BDB044272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044272/BDB044272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044272/BDB044272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022869 IC50 1500 nM Low DOI: 10.1021/jm00398a008
PMID: 3279206 		1