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BDBM50008156

E3L043516
Internal ID: BDB043516
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043516/BDB043516.sdf
Basic Properties
Compound ID
E3L043516
Internal ID
BDB043516
Molecular formula
C35H54F2N6O8S
Molecular weight
756.914000
Exact mass
756.369190
XLogP
0.7250
TPSA
178.6400
HBA / HBD
9 / 5
Rotatable bonds
19
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
PVHMTQKFPXCDJQ-PFDUYEAOSA-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)NCCN1CCOCC1
Aliases
BDBM50008156 (preferred) BDBM50008156 (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:BDBM50008156 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008156 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)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043516/BDB043516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043516/BDB043516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043516/BDB043516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043516/BDB043516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043516/BDB043516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008156 IC50 0.7 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1