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BDBM50328913

E3L052795
Internal ID: BDB052795
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052795/BDB052795.sdf
Basic Properties
Compound ID
E3L052795
Internal ID
BDB052795
Molecular formula
C35H34Cl2F2N4O5
Molecular weight
699.582000
Exact mass
698.187432
XLogP
7.2459
TPSA
105.9300
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 0.15000000 nM
2 activity record(s) imported
InChIKey
KHSXQDCDBJMHDO-SXOMAYOGSA-N
SMILES
COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
Aliases
BDBM50328913 (preferred) methyl 4-chloro-3-(((3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamido)methyl)benzylcarbamate (source_name) BDBM50328913 (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:BDBM50328913 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328913 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
PubChem CID52945479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCc1ccc(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/BDB052795/BDB052795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052795/BDB052795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052795/BDB052795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052795/BDB052795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052795/BDB052795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328913 IC50 0.9 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328913 IC50 0.15 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1