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BDBM50328916

E3L052798
Internal ID: BDB052798
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052798/BDB052798.sdf
Basic Properties
Compound ID
E3L052798
Internal ID
BDB052798
Molecular formula
C34H34Cl2F2N4O4
Molecular weight
671.572000
Exact mass
670.192517
XLogP
6.9738
TPSA
89.7200
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 0.05000000 nM
2 activity record(s) imported
InChIKey
NWBHPVPAOTWCAU-FTJBHMTQSA-N
SMILES
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
Aliases
BDBM50328916 (preferred) (3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)pyridin-3-yl)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide (source_name) BDBM50328916 (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:BDBM50328916 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328916 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
PubChem CID52946692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052798/BDB052798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052798/BDB052798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052798/BDB052798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052798/BDB052798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052798/BDB052798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328916 IC50 0.05 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328916 IC50 0.6 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1