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Act-178882

E3L052787
Internal ID: BDB052787
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052787/BDB052787.sdf
Basic Properties
Compound ID
E3L052787
Internal ID
BDB052787
Molecular formula
C33H38Cl3N3O4
Molecular weight
647.043000
Exact mass
645.192790
XLogP
6.8812
TPSA
72.9200
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.07000000 nM
2 activity record(s) imported
InChIKey
PGSRKJVMAOWDEC-SXOMAYOGSA-N
SMILES
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
Aliases
BDBM50328905 (preferred) Act-178882 (source_name) BDBM50328905 (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:BDBM50328905 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328905 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
PubChem CID12001785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052787/BDB052787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052787/BDB052787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052787/BDB052787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052787/BDB052787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052787/BDB052787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328905 IC50 0.07 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328905 IC50 1.4 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1