BDBM50466000 CHEMBL4287893

SMILES: COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC

InChI Key: InChIKey=MGCBQJWHAMOVKQ-GFCCVEGCSA-N

Data: 4 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 4 hits for monomerid = 50466000   

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))	BDBM50466000 (CHEMBL4287893) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC |r| Show InChI InChI=1S/C21H22N4O3/c1-27-17-8-14-15(9-18(17)28-2)21(26)25(12-4-3-6-22-10-12)19-13-5-7-23-20(13)24-11-16(14)19/h5,7-9,11-12,22H,3-4,6,10H2,1-2H3,(H,23,24)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50466000 (CHEMBL4287893) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC |r| Show InChI InChI=1S/C21H22N4O3/c1-27-17-8-14-15(9-18(17)28-2)21(26)25(12-4-3-6-22-10-12)19-13-5-7-23-20(13)24-11-16(14)19/h5,7-9,11-12,22H,3-4,6,10H2,1-2H3,(H,23,24)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50466000 (CHEMBL4287893) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC |r| Show InChI InChI=1S/C21H22N4O3/c1-27-17-8-14-15(9-18(17)28-2)21(26)25(12-4-3-6-22-10-12)19-13-5-7-23-20(13)24-11-16(14)19/h5,7-9,11-12,22H,3-4,6,10H2,1-2H3,(H,23,24)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50466000 (CHEMBL4287893) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC |r| Show InChI InChI=1S/C21H22N4O3/c1-27-17-8-14-15(9-18(17)28-2)21(26)25(12-4-3-6-22-10-12)19-13-5-7-23-20(13)24-11-16(14)19/h5,7-9,11-12,22H,3-4,6,10H2,1-2H3,(H,23,24)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair