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BDBM50594525

E3L062165
Internal ID: BDB062165
Activity data available Local docking-ready structure
Dock with Q03164 Dock with Q6PCT2 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB062165/BDB062165.sdf
Basic Properties
Compound ID
E3L062165
Internal ID
BDB062165
Molecular formula
C17H21NO4
Molecular weight
303.358000
Exact mass
303.147058
XLogP
2.2161
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 2400.00000000 nM
3 activity record(s) imported
InChIKey
QPFJLWMNMJKMBL-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
Aliases
BDBM50594525 (preferred) 4-(4-Ethoxyphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid (source_name) BDBM50594525 (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:BDBM50594525 medium
; target=Histone-lysine N-methyltransferase 2A
Q6PCT2 FBXL19;FBL19
F-box/LRR-repeat protein 19		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594525 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:BDBM50594525 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594525 Open - 10.7270/Q2930Z58 PMID: 35978680
PubChem CID168282017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062165/BDB062165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062165/BDB062165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062165/BDB062165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062165/BDB062165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062165/BDB062165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
F-box/LRR-repeat protein 19
Q6PCT2
E3 ligase component 		BindingDB:BDBM50594525 IC50 2400 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50594525 IC50 3300 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50594525 IC50 3600 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1