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BDBM50327297

E3L052711
Internal ID: BDB052711
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052711/BDB052711.sdf
Basic Properties
Compound ID
E3L052711
Internal ID
BDB052711
Molecular formula
C31H30Cl2N4O2
Molecular weight
561.513000
Exact mass
560.174582
XLogP
7.0627
TPSA
74.6700
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
KJVIYDPVYSPYOA-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1
Aliases
BDBM50327297 (preferred) 3-(4-(2-(2,6-Dichloro-4-methylphenoxy)ethoxy)phenyl)-2-(4-(imidazo[1,2-a]pyrazin-3-yl)-2-methylphenyl)propan-1-amine (source_name) BDBM50327297 (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:BDBM50327297 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327297 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID52945024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052711/BDB052711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052711/BDB052711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052711/BDB052711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052711/BDB052711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052711/BDB052711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327297 IC50 3.9 nM Very high DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327297 IC50 416 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1