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BDBM50549958

E3L060404
Internal ID: BDB060404
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB060404/BDB060404.sdf
Basic Properties
Compound ID
E3L060404
Internal ID
BDB060404
Molecular formula
C25H26ClF3N4O7S
Molecular weight
619.018000
Exact mass
618.116283
XLogP
2.1491
TPSA
144.0800
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
MEUCYOUPEAATQR-VLZGJKPMSA-N
SMILES
CCS(=O)(=O)c1ccc(Cl)cc1N(C)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC
Aliases
BDBM50549958 (preferred) (2R,3R,4S,5R,6R)-N-(5-chloro-2-ethylsulfonylphenyl)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (source_name) BDBM50549958 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50549958 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549958 Open - 10.7270/Q2930ZRW
PubChem CID162644127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1ccc(Cl)cc1N(C)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060404/BDB060404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060404/BDB060404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060404/BDB060404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060404/BDB060404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060404/BDB060404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50549958 IC50 26 nM High DOI: 10.7270/Q2930ZRW 1