null

SMILES: Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F

InChI Key: InChIKey=KDKUVYLMPJIGKA-UHFFFAOYSA-N

PDB links: 14 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 518 hits for monomerid = 6866   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human JAK2 (kinase domain 2/JH1 catalytic domain) by competitive binding assay				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of wild type full length human JAK2 (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubated in buffer with compound ...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain V617F mutant (536 to 812 residues) expre...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human C-terminal His8-tagged JAK2 pseudokinase (513 to 827 residues) expressed in baculovirus infected Hi-5 cells by intrinsic tr...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of full length human C-terminal FLAG-tagged JAK2 V617F mutant (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubate...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 3 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	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: 10.1021/acs.jmedchem.1c02190 BindingDB Entry DOI: 10.7270/Q2BV7MPD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00051 BindingDB Entry DOI: 10.7270/Q2Q52TN2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	456	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00283 BindingDB Entry DOI: 10.7270/Q21G0R8F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00283 BindingDB Entry DOI: 10.7270/Q21G0R8F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair