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BDBM50576306

E3L061225
Internal ID: BDB061225
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB061225/BDB061225.sdf
Basic Properties
Compound ID
E3L061225
Internal ID
BDB061225
Molecular formula
C12H10F3N3O2
Molecular weight
285.225000
Exact mass
285.072511
XLogP
2.2012
TPSA
57.0100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
TWBUILDKPBEMOR-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
Aliases
BDBM50576306 (preferred) 2,2,2-Trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (source_name) BDBM50576306 (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:BDBM50576306 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50576306 Open - 10.1016/j.bmcl.2021.128109 PMID: 33991627
PubChem CID164616135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061225/BDB061225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061225/BDB061225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061225/BDB061225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061225/BDB061225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061225/BDB061225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50576306 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2021.128109
PMID: 33991627 		1