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BDBM50022877

E3L044278
Internal ID: BDB044278
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044278/BDB044278.sdf
Basic Properties
Compound ID
E3L044278
Internal ID
BDB044278
Molecular formula
C37H55N5O5S
Molecular weight
681.944000
Exact mass
681.392391
XLogP
5.1668
TPSA
145.4400
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
GBMATAYCACXBHU-BAPFKJLMSA-N
SMILES
CC(C)SC[C@H](O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022877 (preferred) BDBM50022877 (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:BDBM50022877 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022877 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](CC12CC3CC(CC(C3)C1)C2)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/BDB044278/BDB044278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044278/BDB044278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044278/BDB044278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044278/BDB044278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044278/BDB044278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022877 IC50 2500 nM Low DOI: 10.1021/jm00398a008
PMID: 3279206 		1