< Back to small molecule database

BDBM50594530

E3L062170
Internal ID: BDB062170
Activity data available Local docking-ready structure
Dock with Q03164 Dock with Q6PCT2 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB062170/BDB062170.sdf
Basic Properties
Compound ID
E3L062170
Internal ID
BDB062170
Molecular formula
C17H21N5O2
Molecular weight
327.388000
Exact mass
327.169525
XLogP
1.6929
TPSA
84.0000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2600.00000000 nM
3 activity record(s) imported
InChIKey
BHOBOJXXQSPCML-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
Aliases
BDBM50594530 (preferred) 1-[4-(3-ethoxyphenyl)-4-(2H-tetrazol-5-yl)piperidin-1-yl]prop-2-en-1-one (source_name) BDBM50594530 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594530 medium
; target=Histone-lysine N-methyltransferase 2A
Q6PCT2 FBXL19;FBL19
F-box/LRR-repeat protein 19		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594530 medium
; target=F-box/LRR-repeat protein 19
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594530 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594530 Open - 10.7270/Q2930Z58 PMID: 35978680
PubChem CID168276757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062170/BDB062170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062170/BDB062170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062170/BDB062170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062170/BDB062170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062170/BDB062170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
F-box/LRR-repeat protein 19
Q6PCT2
E3 ligase component 		BindingDB:BDBM50594530 IC50 2600 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50594530 IC50 7700 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50594530 IC50 9400 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1