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BDBM50340410

E3L053174
Internal ID: BDB053174
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053174/BDB053174.sdf
Basic Properties
Compound ID
E3L053174
Internal ID
BDB053174
Molecular formula
C41H54Cl2N4O6
Molecular weight
769.811000
Exact mass
768.342041
XLogP
7.3109
TPSA
110.3900
HBA / HBD
7 / 3
Rotatable bonds
20
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 0.02200000 nM
2 activity record(s) imported
InChIKey
QSMZHNDKHVVMTF-XDSPJLLDSA-N
SMILES
CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50340410 (preferred) (3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-N-(3-(3-(3-ethylureido)propoxy)-5-(3-methoxypropyl)benzyl)piperidine-3-carboxamide (source_name) BDBM50340410 (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:BDBM50340410 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340410 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
PubChem CID54587171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053174/BDB053174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053174/BDB053174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053174/BDB053174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053174/BDB053174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053174/BDB053174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340410 IC50 3.3 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340410 IC50 0.022 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1