Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 262.3 BDBM50525584

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Protein kinase C theta type (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 6...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of JAK3 (unknown origin)				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1/2 (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of ROCK (unknown origin) using Myelin Basic Protein as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid s...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Protein kinase C delta type (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR- QGSVRRRV peptide as substrate measured after 15 mins in presence of ...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) using polyE4Y peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scinti...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3 (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of FLT3 (unknown origin) using polyE4Y peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scinti...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of protein kinase A (unknown origin) using Kemptide (LRRASLG) as substrate incubated for 15 mins in presence of ATP by spectrophotometric ...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP b...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50525584 (CHEMBL4453941) Show SMILES CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12 Show InChI InChI=1S/C16H14N4/c1-16(2,10-17)14-5-3-4-13(20-14)11-6-8-18-15-12(11)7-9-19-15/h3-9H,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of GSK-3beta (unknown origin) using HSSPHQS(PO3H2)EDEEE peptide as substrate measured after 15 mins in presence of ATP by spectrophotometr...				ACS Med Chem Lett 10: 1134-1139 (2019) Article DOI: 10.1021/acsmedchemlett.9b00134 BindingDB Entry DOI: 10.7270/Q2NC64NR
					More data for this Ligand-Target Pair