< Back to small molecule database

BDBM50340409

E3L053173
Internal ID: BDB053173
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053173/BDB053173.sdf
Basic Properties
Compound ID
E3L053173
Internal ID
BDB053173
Molecular formula
C39H51Cl2N3O7S
Molecular weight
776.824000
Exact mass
775.282477
XLogP
6.5410
TPSA
115.4300
HBA / HBD
8 / 2
Rotatable bonds
20
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 0.02800000 nM
2 activity record(s) imported
InChIKey
TYDNACGHSINKSF-GPOMZPHUSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1
Aliases
BDBM50340409 (preferred) BDBM50340409 (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:BDBM50340409 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340409 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053173/BDB053173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053173/BDB053173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053173/BDB053173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053173/BDB053173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053173/BDB053173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340409 IC50 2.9 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340409 IC50 0.028 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1