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BDBM50008146

E3L043506
Internal ID: BDB043506
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043506/BDB043506.sdf
Basic Properties
Compound ID
E3L043506
Internal ID
BDB043506
Molecular formula
C36H56F2N6O9S
Molecular weight
786.940000
Exact mass
786.379755
XLogP
0.7336
TPSA
187.8700
HBA / HBD
10 / 5
Rotatable bonds
20
Heavy atoms / rings
54 / 4
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
VMKHTPDJHSKOJB-WDJCGXDUSA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
Aliases
BDBM50008146 (preferred) BDBM50008146 (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:BDBM50008146 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008146 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](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043506/BDB043506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043506/BDB043506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043506/BDB043506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043506/BDB043506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043506/BDB043506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008146 IC50 1.5 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1