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BDBM50328912

E3L052794
Internal ID: BDB052794
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052794/BDB052794.sdf
Basic Properties
Compound ID
E3L052794
Internal ID
BDB052794
Molecular formula
C36H37Cl2F2N3O4
Molecular weight
684.611000
Exact mass
683.212918
XLogP
7.9689
TPSA
76.8300
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 0.17000000 nM
2 activity record(s) imported
InChIKey
BIWLWXCWEBBLDR-WDYNHAJCSA-N
SMILES
COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
Aliases
BDBM50328912 (preferred) (3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide (source_name) BDBM50328912 (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:BDBM50328912 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328912 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
PubChem CID24742297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052794/BDB052794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052794/BDB052794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052794/BDB052794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052794/BDB052794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052794/BDB052794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328912 IC50 6.6 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328912 IC50 0.17 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1