BDBM50094659 CHEMBL3589164

SMILES: NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=GXOXTRCBYSFJKS-VUWPPUDQSA-N

Data: 7 IC50

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 7 hits for monomerid = 50094659   

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))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin)				Bioorg Med Chem Lett 25: 2809-12 (2015) Article DOI: 10.1016/j.bmcl.2015.04.101 BindingDB Entry DOI: 10.7270/Q2BC419G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	139	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of JAK3 (unknown origin)				Bioorg Med Chem Lett 25: 2809-12 (2015) Article DOI: 10.1016/j.bmcl.2015.04.101 BindingDB Entry DOI: 10.7270/Q2BC419G
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin)				Bioorg Med Chem Lett 25: 2809-12 (2015) Article DOI: 10.1016/j.bmcl.2015.04.101 BindingDB Entry DOI: 10.7270/Q2BC419G
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin)				Bioorg Med Chem Lett 25: 4265-9 (2015) BindingDB Entry DOI: 10.7270/Q2251M17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin)				Bioorg Med Chem Lett 25: 2809-12 (2015) Article DOI: 10.1016/j.bmcl.2015.04.101 BindingDB Entry DOI: 10.7270/Q2BC419G
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	461	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant BTK				Bioorg Med Chem Lett 25: 4265-9 (2015) BindingDB Entry DOI: 10.7270/Q2251M17
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50094659 (CHEMBL3589164) Show SMILES NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N1CCOCC1)-c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H19N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/t10-,11?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation				Bioorg Med Chem Lett 25: 2809-12 (2015) Article DOI: 10.1016/j.bmcl.2015.04.101 BindingDB Entry DOI: 10.7270/Q2BC419G
					More data for this Ligand-Target Pair				3D Structure (crystal)