< Back to small molecule database

BDBM50359192

E3L053900
Internal ID: BDB053900
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053900/BDB053900.sdf
Basic Properties
Compound ID
E3L053900
Internal ID
BDB053900
Molecular formula
C32H42ClF2N3O5S
Molecular weight
654.220000
Exact mass
653.250177
XLogP
4.5953
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.08000000 nM
2 activity record(s) imported
InChIKey
YKCXEFNZNYQXHC-ZUKKLESISA-N
SMILES
COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
Aliases
BDBM50359192 (preferred) BDBM50359192 (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:BDBM50359192 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359192 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053900/BDB053900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053900/BDB053900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053900/BDB053900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053900/BDB053900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053900/BDB053900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359192 IC50 0.4 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359192 IC50 0.08 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1