BDBM458866 US10759793, Example 19

SMILES: COc1ccc(cn1)-c1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12

InChI Key: InChIKey=CYNWAOAKNNUGQL-QGZVFWFLSA-N

Data: 3 IC50

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 3 hits for monomerid = 458866   

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 JAK3 [795-1124] (Homo sapiens (Human))	BDBM458866 (US10759793, Example 19) Show SMILES COc1ccc(cn1)-c1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12 Show InChI InChI=1S/C25H23FN8O2/c1-36-20-8-7-16(13-28-20)23-22(26)25(30-17-5-4-11-33(15-17)21(35)9-10-27)32-24(31-23)18-14-29-34-12-3-2-6-19(18)34/h2-3,6-8,12-14,17H,4-5,9,11,15H2,1H3,(H,30,31,32)/t17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Almirall, S.A. US Patent					Assay Description The catalytic domains of human JAK1 (aa 850-1154), JAK2 (aa 826-1132), JAK3 (aa 795-1124) and Tyk2 (aa 871-1187) were expressed as N-terminal GST-fus...				US Patent US10759793 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154] ()	BDBM458866 (US10759793, Example 19) Show SMILES COc1ccc(cn1)-c1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12 Show InChI InChI=1S/C25H23FN8O2/c1-36-20-8-7-16(13-28-20)23-22(26)25(30-17-5-4-11-33(15-17)21(35)9-10-27)32-24(31-23)18-14-29-34-12-3-2-6-19(18)34/h2-3,6-8,12-14,17H,4-5,9,11,15H2,1H3,(H,30,31,32)/t17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Almirall, S.A. US Patent					Assay Description The catalytic domains of human JAK1 (aa 850-1154), JAK2 (aa 826-1132), JAK3 (aa 795-1124) and Tyk2 (aa 871-1187) were expressed as N-terminal GST-fus...				US Patent US10759793 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 [826-1132] (Homo sapiens (Human))	BDBM458866 (US10759793, Example 19) Show SMILES COc1ccc(cn1)-c1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12 Show InChI InChI=1S/C25H23FN8O2/c1-36-20-8-7-16(13-28-20)23-22(26)25(30-17-5-4-11-33(15-17)21(35)9-10-27)32-24(31-23)18-14-29-34-12-3-2-6-19(18)34/h2-3,6-8,12-14,17H,4-5,9,11,15H2,1H3,(H,30,31,32)/t17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Almirall, S.A. US Patent					Assay Description The catalytic domains of human JAK1 (aa 850-1154), JAK2 (aa 826-1132), JAK3 (aa 795-1124) and Tyk2 (aa 871-1187) were expressed as N-terminal GST-fus...				US Patent US10759793 (2020)
					More data for this Ligand-Target Pair