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BDBM50009889

E3L043598
Internal ID: BDB043598
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043598/BDB043598.sdf
Basic Properties
Compound ID
E3L043598
Internal ID
BDB043598
Molecular formula
C38H64N6O7S2
Molecular weight
781.099000
Exact mass
780.427790
XLogP
2.3424
TPSA
192.1900
HBA / HBD
9 / 6
Rotatable bonds
19
Heavy atoms / rings
53 / 3
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
VRKBCQXORZBQJN-MSNSLWKHSA-N
SMILES
CNC(=S)NCCCCC(NC(=O)C(Cc1ccccc1)S(=O)(=O)C(C)(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009889 (preferred) BDBM50009889 (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:BDBM50009889 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009889 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=S)NCCCCC(NC(=O)C(Cc1ccccc1)S(=O)(=O)C(C)(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043598/BDB043598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043598/BDB043598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043598/BDB043598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043598/BDB043598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043598/BDB043598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009889 IC50 27 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1