BDBM50311017 CHEMBL1078178::Momelotinib::N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide::US10112907, Example 00019::US10766894, Compound TABLE 1.4::US9469613, CYT-0387

SMILES: O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1

InChI Key: InChIKey=ZVHNDZWQTBEVRY-UHFFFAOYSA-N

Data: 16 IC50  5 Kd

PDB links: 2 PDB IDs match 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 17 hits for monomerid = 50311017   

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
Ferrochelatase R115L (FECH) (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a
Technical University of Munich					Assay Description Briefly, 5 mg of a protein mixture of the four cell lines or a single cell line were incubated with compound dilution series in DMSO (3 nM, 10 nM, 30...				ACS Chem Biol 11: 1245-54 (2016) Article DOI: 10.1021/acschembio.5b01063 BindingDB Entry DOI: 10.7270/Q2FB51R8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...				US Patent US10766894 (2020)
					More data for this Ligand-Target Pair
Activin receptor-like kinase 3 (ALK-3) (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	405	1.00E+3	n/a	n/a	n/a	n/a	n/a
GILEAD SCIENCES, INC. US Patent					Assay Description Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the bindin...				US Patent US9469613 (2016) BindingDB Entry DOI: 10.7270/Q2J1024J
					More data for this Ligand-Target Pair
Bone morphogenetic protein receptor type-1B (BMPR1B) aa 168-495 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	107	19	n/a	n/a	n/a	n/a	n/a
GILEAD SCIENCES, INC. US Patent					Assay Description Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the bindin...				US Patent US9469613 (2016) BindingDB Entry DOI: 10.7270/Q2J1024J
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	205	670	n/a	n/a	n/a	n/a	n/a
GILEAD SCIENCES, INC. US Patent					Assay Description Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the bindin...				US Patent US9469613 (2016) BindingDB Entry DOI: 10.7270/Q2J1024J
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Cytopia Research Pty Ltd Curated by ChEMBL					Assay Description Inhibition of GST-tagged JAK2 kinase				Bioorg Med Chem Lett 19: 5887-92 (2009) Article DOI: 10.1016/j.bmcl.2009.08.071 BindingDB Entry DOI: 10.7270/Q2C24WKM
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a	n/a
Cytopia Research Pty Ltd Curated by ChEMBL					Assay Description Inhibition of GST-tagged JAK3 kinase				Bioorg Med Chem Lett 19: 5887-92 (2009) Article DOI: 10.1016/j.bmcl.2009.08.071 BindingDB Entry DOI: 10.7270/Q2C24WKM
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Cytopia Research Pty Ltd Curated by ChEMBL					Assay Description Inhibition of GST-tagged JAK1				Bioorg Med Chem Lett 19: 5887-92 (2009) Article DOI: 10.1016/j.bmcl.2009.08.071 BindingDB Entry DOI: 10.7270/Q2C24WKM
					More data for this Ligand-Target Pair
JAK1 (aa 866-1154) (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	7.5	n/a
NOVARTIS AG US Patent					Assay Description A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for recombinant human Jak1 (aa 866-1154), Jak2 (aa808-1132), J...				US Patent US10112907 (2018) BindingDB Entry DOI: 10.7270/Q2FX7CHW
					More data for this Ligand-Target Pair
JAK2 (aa 808-1132) (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	7.5	n/a
NOVARTIS AG US Patent					Assay Description A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for recombinant human Jak1 (aa 866-1154), Jak2 (aa808-1132), J...				US Patent US10112907 (2018) BindingDB Entry DOI: 10.7270/Q2FX7CHW
					More data for this Ligand-Target Pair
JAK3 (aa 811-1124) (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	210	n/a	n/a	n/a	n/a	7.5	n/a
NOVARTIS AG US Patent					Assay Description A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for recombinant human Jak1 (aa 866-1154), Jak2 (aa808-1132), J...				US Patent US10112907 (2018) BindingDB Entry DOI: 10.7270/Q2FX7CHW
					More data for this Ligand-Target Pair
TYK2 (aa 888-1187) (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	7.5	n/a
NOVARTIS AG US Patent					Assay Description A kinase selectivity panel which measures substrate peptide phosphorylation was set-up for recombinant human Jak1 (aa 866-1154), Jak2 (aa808-1132), J...				US Patent US10112907 (2018) BindingDB Entry DOI: 10.7270/Q2FX7CHW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Second Military Medical University Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after...				J Med Chem 61: 6056-6074 (2018) Article DOI: 10.1021/acs.jmedchem.8b00393 BindingDB Entry DOI: 10.7270/Q2RN3BDN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...				US Patent US10766894 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...				US Patent US10766894 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...				US Patent US10766894 (2020)
					More data for this Ligand-Target Pair
Activin receptor type-1 (Homo sapiens (Human))	BDBM50311017 (CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...) Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	8	25	n/a	n/a	n/a	n/a	n/a
GILEAD SCIENCES, INC. US Patent					Assay Description Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the bindin...				US Patent US9469613 (2016) BindingDB Entry DOI: 10.7270/Q2J1024J
					More data for this Ligand-Target Pair				3D Structure (crystal)