SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 249.3
BDBM50026622

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Mus musculus)	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114411 BindingDB Entry DOI: 10.7270/Q29Z98V0
TBA					More data for this Ligand-Target Pair
Dual specificity protein kinase CLK4 (Mus musculus)	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116914 BindingDB Entry DOI: 10.7270/Q2HH6Q1V
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK4 (Mus musculus)	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114411 BindingDB Entry DOI: 10.7270/Q29Z98V0
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK4 (Mus musculus)	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
German University in Cairo Curated by ChEMBL					Assay Description Inhibition of GST-tagged mouse CLK4 expressed in Escherichia coli using NH2-RSPSYGRSRSRSRSRSRSRSRSNSRSRSY-OH as substrate after 10 mins in presence o...				J Med Chem 60: 5377-5391 (2017) Article DOI: 10.1021/acs.jmedchem.6b01915 BindingDB Entry DOI: 10.7270/Q2862JMM
German University in Cairo Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK1 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University and Collaborative Innovation Center for Biotherapy Curated by ChEMBL					Assay Description Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-A...				J Med Chem 60: 6337-6352 (2017) Article DOI: 10.1021/acs.jmedchem.7b00665 BindingDB Entry DOI: 10.7270/Q2ZW1P55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK1 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116706 BindingDB Entry DOI: 10.7270/Q2KS6WHK
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK1 (Mus musculus)	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114411 BindingDB Entry DOI: 10.7270/Q29Z98V0
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK1 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
German University in Cairo Curated by ChEMBL					Assay Description Inhibition of human C-terminus CLK1 (148 to 484 residues) expressed in Escherichia coli BL21(DE3) using AFRREWSPGKEAKK as substrate preincubated for ...				J Med Chem 60: 5377-5391 (2017) Article DOI: 10.1021/acs.jmedchem.6b01915 BindingDB Entry DOI: 10.7270/Q2862JMM
German University in Cairo Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University and Collaborative Innovation Center for Biotherapy Curated by ChEMBL					Assay Description Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-...				J Med Chem 60: 6337-6352 (2017) Article DOI: 10.1021/acs.jmedchem.7b00665 BindingDB Entry DOI: 10.7270/Q2ZW1P55
					More data for this Ligand-Target Pair
Dual specificity protein kinase CLK1 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate				ACS Med Chem Lett 5: 963-7 (2014) Article DOI: 10.1021/ml500059y BindingDB Entry DOI: 10.7270/Q28K7BPQ
Saarland University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK2 (Mus musculus)	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114411 BindingDB Entry DOI: 10.7270/Q29Z98V0
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of recombinant Dyrk1A (unknown origin) using KKISGRLSPIMTEQ-NH2 peptide substrate				ACS Med Chem Lett 5: 963-7 (2014) Article DOI: 10.1021/ml500059y BindingDB Entry DOI: 10.7270/Q28K7BPQ
Saarland University Curated by ChEMBL					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length GST-tagged DYRK1A expressed in baculovirus expression system after 10 mins in presence of [gamma33P-ATP] ...				J Med Chem 61: 9791-9810 (2018) Article DOI: 10.1021/acs.jmedchem.8b00185 BindingDB Entry DOI: 10.7270/Q2H41V3Q
Seoul National University Curated by ChEMBL					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
India; Academy of Scientific& Innovative Research (AcSIR) Curated by ChEMBL					Assay Description Inhibition of Dyrk1A (unknown origin)				Bioorg Med Chem Lett 25: 2948-52 (2015) Article DOI: 10.1016/j.bmcl.2015.05.034 BindingDB Entry DOI: 10.7270/Q21V5GR3
					More data for this Ligand-Target Pair
Bromodomain-containing protein 7 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a
Moffitt Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human His-tagged BRD7 (129 to 250 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant ...				J Med Chem 63: 3227-3237 (2020) Article DOI: 10.1021/acs.jmedchem.9b01980 BindingDB Entry DOI: 10.7270/Q26T0R19
Moffitt Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 7 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a
Moffitt Cancer Center Curated by ChEMBL					Assay Description Binding affinity to BRD7 (unknown origin) assessed as dissociation constant by qPCR analysis				J Med Chem 63: 3227-3237 (2020) Article DOI: 10.1021/acs.jmedchem.9b01980 BindingDB Entry DOI: 10.7270/Q26T0R19
Moffitt Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase CLK2 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116921 BindingDB Entry DOI: 10.7270/Q25B06FX
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116921 BindingDB Entry DOI: 10.7270/Q25B06FX
TBA					More data for this Ligand-Target Pair
Bromodomain-containing protein 9 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a
Moffitt Cancer Center Curated by ChEMBL					Assay Description Binding affinity to BRD9 (unknown origin) assessed as dissociation constant by qPCR analysis				J Med Chem 63: 3227-3237 (2020) Article DOI: 10.1021/acs.jmedchem.9b01980 BindingDB Entry DOI: 10.7270/Q26T0R19
Moffitt Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 9 (Homo sapiens (Human))	BDBM50026622 (CHEMBL408982) Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a
Moffitt Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant ...				J Med Chem 63: 3227-3237 (2020) Article DOI: 10.1021/acs.jmedchem.9b01980 BindingDB Entry DOI: 10.7270/Q26T0R19
Moffitt Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)