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BDBM50008121

E3L043481
Internal ID: BDB043481
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043481/BDB043481.sdf
Basic Properties
Compound ID
E3L043481
Internal ID
BDB043481
Molecular formula
C34H50F2N6O8S
Molecular weight
740.871000
Exact mass
740.337890
XLogP
0.5431
TPSA
175.4800
HBA / HBD
9 / 4
Rotatable bonds
18
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 0.31000000 nM
1 activity record(s) imported
InChIKey
FOXHTNDMZGBSAX-AWCRTANDSA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1
Aliases
BDBM50008121 (preferred) BDBM50008121 (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:BDBM50008121 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008121 Open - 10.1021/jm00079a001 PMID: 1732531
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043481/BDB043481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043481/BDB043481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043481/BDB043481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043481/BDB043481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043481/BDB043481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008121 IC50 0.31 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1