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BDBM50282996

E3L050968
Internal ID: BDB050968
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050968/BDB050968.sdf
Basic Properties
Compound ID
E3L050968
Internal ID
BDB050968
Molecular formula
C33H55N4O8PS
Molecular weight
698.864000
Exact mass
698.347822
XLogP
4.3072
TPSA
155.5300
HBA / HBD
9 / 4
Rotatable bonds
19
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
KSFTWHLCJBXNSO-NNOPUOQUSA-N
SMILES
CCCOP(=O)(OCCC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Aliases
BDBM50282996 (preferred) BDBM50282996 (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:BDBM50282996 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282996 Open - 10.1016/S0960-894X(01)80553-9
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOP(=O)(OCCC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050968/BDB050968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050968/BDB050968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050968/BDB050968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050968/BDB050968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050968/BDB050968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282996 IC50 60 nM High DOI: 10.1016/S0960-894X(01)80553-9 1