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BDBM34463

E3L001854
Internal ID: BDB001854
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB001854/BDB001854.sdf
Basic Properties
Compound ID
E3L001854
Internal ID
BDB001854
Molecular formula
C15H11N5S
Molecular weight
293.355000
Exact mass
293.073516
XLogP
2.8386
TPSA
55.9700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
UZDPFXPTSKSULQ-UHFFFAOYSA-N
SMILES
c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1
Aliases
BDBM34463 (preferred) 3-Benzyl-6-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (source_name) BDBM34463 (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:BDBM34463 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34463 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID848720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001854/BDB001854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001854/BDB001854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001854/BDB001854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001854/BDB001854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001854/BDB001854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM34463 IC50 25000 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1