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BDBM50621121

E3L063523
Internal ID: BDB063523
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063523/BDB063523.sdf
Basic Properties
Compound ID
E3L063523
Internal ID
BDB063523
Molecular formula
C25H24ClF2N5O5S
Molecular weight
580.013000
Exact mass
579.115474
XLogP
3.2162
TPSA
122.8300
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.00000000 nM
1 activity record(s) imported
InChIKey
HZLZEEYJSMJHJF-VLZGJKPMSA-N
SMILES
CCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1
Aliases
BDBM50621121 (preferred) (2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-ethyl-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (source_name) BDBM50621121 (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:BDBM50621121 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621121 Open - 10.7270/Q2930ZRW
PubChem CID164767590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC)c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063523/BDB063523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063523/BDB063523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063523/BDB063523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063523/BDB063523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063523/BDB063523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50621121 IC50 0 nM Very high DOI: 10.7270/Q2930ZRW 1