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BDBM50609275

E3L063019
Internal ID: BDB063019
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB063019/BDB063019.sdf
Basic Properties
Compound ID
E3L063019
Internal ID
BDB063019
Molecular formula
C13H16N4O3
Molecular weight
276.296000
Exact mass
276.122240
XLogP
1.3008
TPSA
81.4300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 2660.00000000 nM
2 activity record(s) imported
InChIKey
ULWYKBXMZDRYQX-UHFFFAOYSA-N
SMILES
C=CCOc1c(CNn2cnnc2O)cccc1OC
Aliases
BDBM50609275 (preferred) 4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazol-5-one (source_name) BDBM50609275 (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:BDBM50609275 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609275 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609275 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171356704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOc1c(CNn2cnnc2O)cccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063019/BDB063019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063019/BDB063019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063019/BDB063019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063019/BDB063019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063019/BDB063019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609275 IC50 2660 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50609275 IC50 7120 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1