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BDBM50314649

E3L052161
Internal ID: BDB052161
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052161/BDB052161.sdf
Basic Properties
Compound ID
E3L052161
Internal ID
BDB052161
Molecular formula
C34H40Cl3N3O3
Molecular weight
645.071000
Exact mass
643.213525
XLogP
7.2537
TPSA
75.8700
HBA / HBD
4 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 2.90000000 nM
2 activity record(s) imported
InChIKey
LDJHYSRTVHXITO-UHFFFAOYSA-N
SMILES
CC(=O)N(C)Cc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50314649 (preferred) 3-amino-N-(2-chloro-5-((N-methylacetamido)methyl)benzyl)-N-cyclopropyl-2-(4-(3-(2,6-dichloro-4-methylphenoxy)propyl)benzyl)propanamide (source_name) BDBM50314649 (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:BDBM50314649 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314649 Open - 10.1016/j.bmcl.2010.02.036 PMID: 20206513
PubChem CID46883801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C)Cc1ccc(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/BDB052161/BDB052161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052161/BDB052161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052161/BDB052161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052161/BDB052161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052161/BDB052161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314649 IC50 250 nM Moderate DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314649 IC50 2.9 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1