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BDBM50596254

E3L062276
Internal ID: BDB062276
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062276/BDB062276.sdf
Basic Properties
Compound ID
E3L062276
Internal ID
BDB062276
Molecular formula
C20H19F3N6O3S
Molecular weight
480.472000
Exact mass
480.119144
XLogP
2.2824
TPSA
148.6900
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 3
Activity summary
Ki > 19110.00000000 nM
1 activity record(s) imported
InChIKey
IWBMTMOXRFICLO-PMACEKPBSA-N
SMILES
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
Aliases
BDBM50596254 (preferred) N-[6-[(3R,6R)-5-amino-6-(difluoromethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide (source_name) BDBM50596254 (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:BDBM50596254 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596254 Open - 10.7270/Q2988C2N PMID: 34838652
PubChem CID168290037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062276/BDB062276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062276/BDB062276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062276/BDB062276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062276/BDB062276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062276/BDB062276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50596254 Ki >19110 nM Low DOI: 10.7270/Q2988C2N
PMID: 34838652 		1