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BDBM50042816

E3L044809
Internal ID: BDB044809
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044809/BDB044809.sdf
Basic Properties
Compound ID
E3L044809
Internal ID
BDB044809
Molecular formula
C38H54N6O7S2
Molecular weight
771.019000
Exact mass
770.349540
XLogP
2.5879
TPSA
196.2100
HBA / HBD
10 / 6
Rotatable bonds
19
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 7.70000000 nM
1 activity record(s) imported
InChIKey
JPAQNCCOLRKBFJ-UHFFFAOYSA-N
SMILES
Nc1nc(CC(NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)CC(CO)Cc2ccccc2)cs1
Aliases
BDBM50042816 (preferred) BDBM50042816 (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:BDBM50042816 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042816 Open - 10.1021/jm00076a008 PMID: 8254610
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(CC(NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)CC(CO)Cc2ccccc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044809/BDB044809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044809/BDB044809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044809/BDB044809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044809/BDB044809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044809/BDB044809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042816 IC50 7.7 nM Very high DOI: 10.1021/jm00076a008
PMID: 8254610 		1