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BDBM50327299

E3L052713
Internal ID: BDB052713
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052713/BDB052713.sdf
Basic Properties
Compound ID
E3L052713
Internal ID
BDB052713
Molecular formula
C29H29Cl2N3O2
Molecular weight
522.476000
Exact mass
521.163683
XLogP
6.8100
TPSA
70.2600
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4.90000000 nM
2 activity record(s) imported
InChIKey
ZZSISKROUSJEHP-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cncnc4)cc3C)cc2)c(Cl)c1
Aliases
BDBM50327299 (preferred) 3-(4-(2-(2,6-Dichloro-4-methylphenoxy)ethoxy)phenyl)-2-(2-methyl-4-(pyrimidin-5-yl)phenyl)propan-1-amine (source_name) BDBM50327299 (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:BDBM50327299 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327299 Open - 10.1016/j.bmcl.2010.07.127 PMID: 20728350
PubChem CID52946288 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(-c4cncnc4)cc3C)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052713/BDB052713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052713/BDB052713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052713/BDB052713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052713/BDB052713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052713/BDB052713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327299 IC50 614 nM Moderate DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50327299 IC50 4.9 nM Very high DOI: 10.1016/j.bmcl.2010.07.127
PMID: 20728350 		1