Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase JAK1 [837-1142]' and Ligand = 'BDBM400586'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase JAK1 [837-1142] (Homo sapiens (Human))	BDBM400586 (US10695337, Example 342 | US11285140, Example 342 ...) Show SMILES FC(F)(F)c1cc(C(=O)N2CCC(CC2)N2CC(CC#N)(C2)n2cc(cn2)-c2ncnc3[nH]ccc23)c(Cl)cn1 Show InChI InChI=1S/C26H23ClF3N9O/c27-20-11-33-21(26(28,29)30)9-19(20)24(40)37-7-2-17(3-8-37)38-13-25(14-38,4-5-31)39-12-16(10-36-39)22-18-1-6-32-23(18)35-15-34-22/h1,6,9-12,15,17H,2-4,7-8,13-14H2,(H,32,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
Incyte Holdings Corporation; Incyte Corporation US Patent					Assay Description The catalytic domains of human JAK1 (a.a. 837-1142), Jak2 (a.a. 828-1132) and Jak3 (a.a. 781-1124) with an N-terminal His tag were expressed using ba...				US Patent US10695337 (2020) BindingDB Entry DOI: 10.7270/Q2R214DJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 [837-1142] (Homo sapiens (Human))	BDBM400586 (US10695337, Example 342 | US11285140, Example 342 ...) Show SMILES FC(F)(F)c1cc(C(=O)N2CCC(CC2)N2CC(CC#N)(C2)n2cc(cn2)-c2ncnc3[nH]ccc23)c(Cl)cn1 Show InChI InChI=1S/C26H23ClF3N9O/c27-20-11-33-21(26(28,29)30)9-19(20)24(40)37-7-2-17(3-8-37)38-13-25(14-38,4-5-31)39-12-16(10-36-39)22-18-1-6-32-23(18)35-15-34-22/h1,6,9-12,15,17H,2-4,7-8,13-14H2,(H,32,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds herein were tested for inhibitory activity of JAK targets according to the following in vitro assay described in Park et al., Analytical Bi...				Citation and Details BindingDB Entry DOI: 10.7270/Q2DZ0CJQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 [837-1142] (Homo sapiens (Human))	BDBM400586 (US10695337, Example 342 | US11285140, Example 342 ...) Show SMILES FC(F)(F)c1cc(C(=O)N2CCC(CC2)N2CC(CC#N)(C2)n2cc(cn2)-c2ncnc3[nH]ccc23)c(Cl)cn1 Show InChI InChI=1S/C26H23ClF3N9O/c27-20-11-33-21(26(28,29)30)9-19(20)24(40)37-7-2-17(3-8-37)38-13-25(14-38,4-5-31)39-12-16(10-36-39)22-18-1-6-32-23(18)35-15-34-22/h1,6,9-12,15,17H,2-4,7-8,13-14H2,(H,32,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer					Assay Description Compounds herein were tested for inhibitory activity of JAK targets according to the following in vitro assay described in Park et al., Analytical Bi...				Bioorg Med Chem 16: 4883-907 (2008) BindingDB Entry DOI: 10.7270/Q2C82CNM
					More data for this Ligand-Target Pair