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BDBM50549957

E3L060403
Internal ID: BDB060403
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB060403/BDB060403.sdf
Basic Properties
Compound ID
E3L060403
Internal ID
BDB060403
Molecular formula
C24H22Cl2FN5O5S
Molecular weight
582.441000
Exact mass
581.070273
XLogP
3.3404
TPSA
122.8300
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
UTLFDRFGHDOZAU-HWLDZIHSSA-N
SMILES
CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3Cl)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
Aliases
BDBM50549957 (preferred) (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(2,4-dichloro-3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide (source_name) BDBM50549957 (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:BDBM50549957 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549957 Open - 10.7270/Q2930ZRW
PubChem CID162671554 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(-c3ccc(Cl)c(F)c3Cl)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/BDB060403/BDB060403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060403/BDB060403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060403/BDB060403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060403/BDB060403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060403/BDB060403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50549957 IC50 18 nM High DOI: 10.7270/Q2930ZRW 1