< Back to small molecule database

BDBM50314647

E3L052159
Internal ID: BDB052159
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052159/BDB052159.sdf
Basic Properties
Compound ID
E3L052159
Internal ID
BDB052159
Molecular formula
C33H39Cl3N2O4
Molecular weight
634.044000
Exact mass
632.197541
XLogP
7.3006
TPSA
74.0200
HBA / HBD
5 / 1
Rotatable bonds
16
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 0.21000000 nM
2 activity record(s) imported
InChIKey
OSMJTLDDZBOMDZ-UHFFFAOYSA-N
SMILES
COCCOc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50314647 (preferred) 3-amino-N-(2-chloro-5-(2-methoxyethoxy)benzyl)-N-cyclopropyl-2-(4-(3-(2,6-dichloro-4-methylphenoxy)propyl)benzyl)propanamide (source_name) BDBM50314647 (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:BDBM50314647 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314647 Open - 10.1016/j.bmcl.2010.02.036 PMID: 20206513
PubChem CID46883799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052159/BDB052159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052159/BDB052159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052159/BDB052159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052159/BDB052159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052159/BDB052159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314647 IC50 0.21 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314647 IC50 18 nM High DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1