< Back to small molecule database

BDBM50280233

E3L050864
Internal ID: BDB050864
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050864/BDB050864.sdf
Basic Properties
Compound ID
E3L050864
Internal ID
BDB050864
Molecular formula
C33H55N3O6S2
Molecular weight
653.952000
Exact mass
653.353228
XLogP
4.4116
TPSA
145.6900
HBA / HBD
8 / 4
Rotatable bonds
15
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DCGABJCABSHRLP-XFSWMMSRSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C2CCCCC2)[C@@H]1S(=O)(=O)C(C)C
Aliases
BDBM50280233 (preferred) BDBM50280233 (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:BDBM50280233 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280233 Open - 10.1016/S0960-894X(00)80522-3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C2CCCCC2)[C@@H]1S(=O)(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050864/BDB050864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050864/BDB050864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050864/BDB050864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050864/BDB050864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050864/BDB050864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280233 IC50 14 nM High DOI: 10.1016/S0960-894X(00)80522-3 1