< Back to small molecule database

BDBM50281226

E3L050886
Internal ID: BDB050886
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050886/BDB050886.sdf
Basic Properties
Compound ID
E3L050886
Internal ID
BDB050886
Molecular formula
C35H57N5O8S2
Molecular weight
740.002000
Exact mass
739.364856
XLogP
2.4057
TPSA
207.6500
HBA / HBD
9 / 6
Rotatable bonds
20
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 0.35000000 nM
1 activity record(s) imported
InChIKey
ZIMBBOOTTYBWFG-QMVABORWSA-N
SMILES
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Aliases
BDBM50281226 (preferred) BDBM50281226 (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:BDBM50281226 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281226 Open - 10.1016/S0960-894X(01)80755-1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050886/BDB050886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050886/BDB050886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050886/BDB050886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050886/BDB050886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050886/BDB050886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281226 IC50 0.35 nM Very high DOI: 10.1016/S0960-894X(01)80755-1 1