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BDBM50621119

E3L063522
Internal ID: BDB063522
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063522/BDB063522.sdf
Basic Properties
Compound ID
E3L063522
Internal ID
BDB063522
Molecular formula
C24H22BrF2N5O5S
Molecular weight
610.437000
Exact mass
609.049308
XLogP
2.9352
TPSA
122.8300
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
ZQSAQSCGHSOXTE-SUHOFRIBSA-N
SMILES
CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
Aliases
BDBM50621119 (preferred) (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (source_name) BDBM50621119 (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:BDBM50621119 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621119 Open - 10.7270/Q2930ZRW
PubChem CID164767552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063522/BDB063522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063522/BDB063522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063522/BDB063522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063522/BDB063522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063522/BDB063522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50621119 IC50 40 nM High DOI: 10.7270/Q2930ZRW 1