BDBM50514907 CHEMBL4449644

SMILES: Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O

InChI Key: InChIKey=SCZCTYREODBPFV-UHFFFAOYSA-N

Data: 4 Kd

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50514907   

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))	BDBM50514907 (CHEMBL4449644) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O Show InChI InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	346	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514907 (CHEMBL4449644) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O Show InChI InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	480	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514907 (CHEMBL4449644) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O Show InChI InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagged JAK2 JH1 domain (840 to 1132 residues) expressed in baculovirus in...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514907 (CHEMBL4449644) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O Show InChI InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	290	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
					More data for this Ligand-Target Pair				3D Structure (crystal)