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BDBM50594528

E3L062168
Internal ID: BDB062168
Activity data available Local docking-ready structure
Dock with Q03164 Dock with Q6PCT2 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB062168/BDB062168.sdf
Basic Properties
Compound ID
E3L062168
Internal ID
BDB062168
Molecular formula
C16H19N5O2
Molecular weight
313.361000
Exact mass
313.153875
XLogP
1.3028
TPSA
84.0000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8900.00000000 nM
3 activity record(s) imported
InChIKey
AQHQJQYLUKZBAW-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(c2ccc(OC)cc2)(c2nnn[nH]2)CC1
Aliases
BDBM50594528 (preferred) 1-[4-(4-methoxyphenyl)-4-(2H-tetrazol-5-yl)piperidin-1-yl]prop-2-en-1-one (source_name) BDBM50594528 (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:BDBM50594528 medium
; target=Histone-lysine N-methyltransferase 2A
Q6PCT2 FBXL19;FBL19
F-box/LRR-repeat protein 19		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594528 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:BDBM50594528 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594528 Open - 10.7270/Q2930Z58 PMID: 35978680
PubChem CID168277052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC(c2ccc(OC)cc2)(c2nnn[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062168/BDB062168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062168/BDB062168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062168/BDB062168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062168/BDB062168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062168/BDB062168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
F-box/LRR-repeat protein 19
Q6PCT2
E3 ligase component 		BindingDB:BDBM50594528 IC50 8900 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50594528 IC50 15000 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50594528 IC50 32000 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1