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BDBM50311812

E3L051940
Internal ID: BDB051940
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051940/BDB051940.sdf
Basic Properties
Compound ID
E3L051940
Internal ID
BDB051940
Molecular formula
C35H39ClF2N2O3
Molecular weight
609.157000
Exact mass
608.261727
XLogP
7.5210
TPSA
50.8000
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
CAKYRTNLEUINCX-UHFFFAOYSA-N
SMILES
COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C
Aliases
BDBM50311812 (preferred) 4-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(3-methoxy-2-methylbenzyl)-5,5-dimethyl-1,2,5,6-tetrahydropyridine-3-carboxamide (source_name) BDBM50311812 (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:BDBM50311812 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311812 Open - 10.1016/j.bmcl.2009.09.104 PMID: 19853442
PubChem CID46880056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C(C)(C)CNC2)C2CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051940/BDB051940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051940/BDB051940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051940/BDB051940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051940/BDB051940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051940/BDB051940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311812 IC50 7400 nM Low DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311812 IC50 170 nM Moderate DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1