< Back to small molecule database

BDBM50340406

E3L053170
Internal ID: BDB053170
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053170/BDB053170.sdf
Basic Properties
Compound ID
E3L053170
Internal ID
BDB053170
Molecular formula
C41H49Cl2N3O5
Molecular weight
734.765000
Exact mass
733.304927
XLogP
8.2956
TPSA
93.0500
HBA / HBD
7 / 1
Rotatable bonds
18
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 0.02800000 nM
2 activity record(s) imported
InChIKey
PRAXUIQVVJSJMP-XDSPJLLDSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
Aliases
BDBM50340406 (preferred) BDBM50340406 (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:BDBM50340406 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340406 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(OCC2(CC#N)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053170/BDB053170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053170/BDB053170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053170/BDB053170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053170/BDB053170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053170/BDB053170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340406 IC50 0.028 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340406 IC50 11 nM High DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1