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BDBM50153160

E3L046925
Internal ID: BDB046925
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046925/BDB046925.sdf
Basic Properties
Compound ID
E3L046925
Internal ID
BDB046925
Molecular formula
C10H7N5OS
Molecular weight
245.267000
Exact mass
245.037131
XLogP
1.0238
TPSA
97.5500
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 331.00000000 nM
1 activity record(s) imported
InChIKey
JEHSMTZNFSEDBY-UHFFFAOYSA-N
SMILES
Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1
Aliases
BDBM50153160 (preferred) 8-(2-Azanyl-1,3-Thiazol-4-Yl)-3~{h}-Pyrido[3,4-D]pyrimidin-4-One (source_name) BDBM50153160 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50153160 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153160 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID135567105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046925/BDB046925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046925/BDB046925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046925/BDB046925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046925/BDB046925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046925/BDB046925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153160 IC50 331 nM Moderate DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1