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BDBM50008141

E3L043501
Internal ID: BDB043501
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043501/BDB043501.sdf
Basic Properties
Compound ID
E3L043501
Internal ID
BDB043501
Molecular formula
C36H50F2N6O7S
Molecular weight
748.894000
Exact mass
748.342975
XLogP
2.0305
TPSA
179.0600
HBA / HBD
8 / 5
Rotatable bonds
19
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 0.21000000 nM
1 activity record(s) imported
InChIKey
CCINVPALEJCQHQ-WDJCGXDUSA-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)NCCc1ccccn1
Aliases
BDBM50008141 (preferred) BDBM50008141 (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:BDBM50008141 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008141 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](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043501/BDB043501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043501/BDB043501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043501/BDB043501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043501/BDB043501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043501/BDB043501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008141 IC50 0.21 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1