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BDBM50282995

E3L050967
Internal ID: BDB050967
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050967/BDB050967.sdf
Basic Properties
Compound ID
E3L050967
Internal ID
BDB050967
Molecular formula
C31H51N4O8PS
Molecular weight
670.810000
Exact mass
670.316522
XLogP
3.5270
TPSA
155.5300
HBA / HBD
9 / 4
Rotatable bonds
17
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
HIALZTMUNUZIFF-GTXHPKBLSA-N
SMILES
CCOP(=O)(OCC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Aliases
BDBM50282995 (preferred) BDBM50282995 (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:BDBM50282995 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282995 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 CCOP(=O)(OCC)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/BDB050967/BDB050967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050967/BDB050967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050967/BDB050967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050967/BDB050967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050967/BDB050967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282995 IC50 25 nM High DOI: 10.1016/S0960-894X(01)80553-9 1