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BDBM50045290

E3L044853
Internal ID: BDB044853
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044853/BDB044853.sdf
Basic Properties
Compound ID
E3L044853
Internal ID
BDB044853
Molecular formula
C34H51F2N5O7S
Molecular weight
711.873000
Exact mass
711.347726
XLogP
2.6471
TPSA
163.0100
HBA / HBD
7 / 4
Rotatable bonds
19
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
BDYFZQDNIIZQQW-JSRHHAARSA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
Aliases
BDBM50045290 (preferred) BDBM50045290 (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:BDBM50045290 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045290 Open - 10.1021/jm00070a004 PMID: 8410973
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](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044853/BDB044853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044853/BDB044853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044853/BDB044853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044853/BDB044853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044853/BDB044853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045290 IC50 0.8 nM Very high DOI: 10.1021/jm00070a004
PMID: 8410973 		1