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BDBM50009898

E3L043607
Internal ID: BDB043607
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043607/BDB043607.sdf
Basic Properties
Compound ID
E3L043607
Internal ID
BDB043607
Molecular formula
C42H62N8O7S
Molecular weight
823.074000
Exact mass
822.446217
XLogP
2.5503
TPSA
211.7100
HBA / HBD
11 / 5
Rotatable bonds
20
Heavy atoms / rings
58 / 4
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
YJWJAXTZTQKQNU-NVEBAKFBSA-N
SMILES
CSC(=NC#N)NCCCCC(NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009898 (preferred) BDBM50009898 (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:BDBM50009898 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009898 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC(=NC#N)NCCCCC(NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043607/BDB043607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043607/BDB043607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043607/BDB043607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043607/BDB043607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043607/BDB043607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009898 IC50 350 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1