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BDBM50340408

E3L053172
Internal ID: BDB053172
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053172/BDB053172.sdf
Basic Properties
Compound ID
E3L053172
Internal ID
BDB053172
Molecular formula
C39H51Cl2N3O5
Molecular weight
712.759000
Exact mass
711.320577
XLogP
7.1633
TPSA
72.5000
HBA / HBD
7 / 1
Rotatable bonds
18
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 0.04600000 nM
2 activity record(s) imported
InChIKey
GLYFGYIXZOBFGF-GPOMZPHUSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1
Aliases
BDBM50340408 (preferred) (3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-N-(3-(2-(dimethylamino)ethoxy)-5-(3-methoxypropyl)benzyl)piperidine-3-carboxamide (source_name) BDBM50340408 (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:BDBM50340408 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340408 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
PubChem CID24953519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053172/BDB053172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053172/BDB053172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053172/BDB053172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053172/BDB053172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053172/BDB053172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340408 IC50 0.046 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340408 IC50 4.5 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1