BDBM50544782 CHEMBL4643899

SMILES: [H][C@@]12CN(C(=O)[C@]1(C#N)C1CC1)c1ccnc(Nc3cccc(COC\C=C/COC2)n3)c1

InChI Key: InChIKey=HTEKLZHVQBWTOT-WDPAYFAUSA-N

Data: 5 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 5 hits for monomerid = 50544782   

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
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50544782 (CHEMBL4643899) Show SMILES [H][C@@]12CN(C(=O)[C@]1(C#N)C1CC1)c1ccnc(Nc3cccc(COC\C=C/COC2)n3)c1 |r,c:28| Show InChI InChI=1S/C24H25N5O3/c25-16-24(17-6-7-17)18-13-29(23(24)30)20-8-9-26-22(12-20)28-21-5-3-4-19(27-21)15-32-11-2-1-10-31-14-18/h1-5,8-9,12,17-18H,6-7,10-11,13-15H2,(H,26,27,28)/b2-1-/t18-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50544782 (CHEMBL4643899) Show SMILES [H][C@@]12CN(C(=O)[C@]1(C#N)C1CC1)c1ccnc(Nc3cccc(COC\C=C/COC2)n3)c1 |r,c:28| Show InChI InChI=1S/C24H25N5O3/c25-16-24(17-6-7-17)18-13-29(23(24)30)20-8-9-26-22(12-20)28-21-5-3-4-19(27-21)15-32-11-2-1-10-31-14-18/h1-5,8-9,12,17-18H,6-7,10-11,13-15H2,(H,26,27,28)/b2-1-/t18-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50544782 (CHEMBL4643899) Show SMILES [H][C@@]12CN(C(=O)[C@]1(C#N)C1CC1)c1ccnc(Nc3cccc(COC\C=C/COC2)n3)c1 |r,c:28| Show InChI InChI=1S/C24H25N5O3/c25-16-24(17-6-7-17)18-13-29(23(24)30)20-8-9-26-22(12-20)28-21-5-3-4-19(27-21)15-32-11-2-1-10-31-14-18/h1-5,8-9,12,17-18H,6-7,10-11,13-15H2,(H,26,27,28)/b2-1-/t18-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of TYK2 in human Jurkat cells by luciferase reporter gene assay				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50544782 (CHEMBL4643899) Show SMILES [H][C@@]12CN(C(=O)[C@]1(C#N)C1CC1)c1ccnc(Nc3cccc(COC\C=C/COC2)n3)c1 |r,c:28| Show InChI InChI=1S/C24H25N5O3/c25-16-24(17-6-7-17)18-13-29(23(24)30)20-8-9-26-22(12-20)28-21-5-3-4-19(27-21)15-32-11-2-1-10-31-14-18/h1-5,8-9,12,17-18H,6-7,10-11,13-15H2,(H,26,27,28)/b2-1-/t18-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of JAK3 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50544782 (CHEMBL4643899) Show SMILES [H][C@@]12CN(C(=O)[C@]1(C#N)C1CC1)c1ccnc(Nc3cccc(COC\C=C/COC2)n3)c1 |r,c:28| Show InChI InChI=1S/C24H25N5O3/c25-16-24(17-6-7-17)18-13-29(23(24)30)20-8-9-26-22(12-20)28-21-5-3-4-19(27-21)15-32-11-2-1-10-31-14-18/h1-5,8-9,12,17-18H,6-7,10-11,13-15H2,(H,26,27,28)/b2-1-/t18-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair