Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50042090   

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
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50244787 ((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...) Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform epsilon (Homo sapiens (Human))	BDBM50399656 (CHEMBL2069623 | US11633415, Compound PF4800567) Show SMILES Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1 Show InChI InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1epsilon				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50420281 (CHEMBL2089212) Show SMILES Nc1[nH]nc2nc(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncc12 Show InChI InChI=1S/C18H14ClFN8O/c19-13-7-11(4-5-14(13)20)25-18(29)24-10-3-1-2-9(6-10)23-17-22-8-12-15(21)27-28-16(12)26-17/h1-8H,(H2,24,25,29)(H4,21,22,23,26,27,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform delta (Homo sapiens (Human))	BDBM50364141 (CHEMBL1951415) Show SMILES Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1 Show InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1delta				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Casein kinase I isoform epsilon (Homo sapiens (Human))	BDBM50364141 (CHEMBL1951415) Show SMILES Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1 Show InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1epsilon				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50420283 (CHEMBL2089214) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncc4c(N)[nH]nc4n3)c2)[nH]n1 Show InChI InChI=1S/C19H22N10O/c1-19(2,3)13-8-14(27-26-13)24-18(30)23-11-6-4-5-10(7-11)22-17-21-9-12-15(20)28-29-16(12)25-17/h4-9H,1-3H3,(H3,23,24,26,27,30)(H4,20,21,22,25,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	142	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50259376 (3-((R)-1-Phenyl-ethylamino)-4-(pyridin-4-ylamino)-...) Show SMILES C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1 |r| Show InChI InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50229971 (4-(4-(2,3-Dihydrobenzo[1,4]dioxin-6-yl)-5-pyridin-...) Show SMILES NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCCOc2c1)-c1ccccn1 Show InChI InChI=1S/C23H18N4O3/c24-22(28)14-4-6-15(7-5-14)23-26-20(21(27-23)17-3-1-2-10-25-17)16-8-9-18-19(13-16)30-12-11-29-18/h1-10,13H,11-12H2,(H2,24,28)(H,26,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM25017 (2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...) Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform delta (Homo sapiens (Human))	BDBM50399656 (CHEMBL2069623 | US11633415, Compound PF4800567) Show SMILES Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1 Show InChI InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	711	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1delta				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50263829 (3-(2,4,6-Trimethoxybenzylidene)indolin-2-one | 3-[...) Show SMILES COc1cc(OC)c(\C=C2\C(=O)Nc3ccccc23)c(OC)c1 Show InChI InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50420282 (CHEMBL2089213) Show SMILES C[C@@H](NC(=O)Nc1cccc(Nc2ncc3c(N)[nH]nc3n2)c1)c1ccccc1 |r| Show InChI InChI=1S/C20H20N8O/c1-12(13-6-3-2-4-7-13)23-20(29)25-15-9-5-8-14(10-15)24-19-22-11-16-17(21)27-28-18(16)26-19/h2-12H,1H3,(H2,23,25,29)(H4,21,22,24,26,27,28)/t12-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50420284 (CHEMBL2089215) Show SMILES Nc1[nH]nc2nc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)ncc12 Show InChI InChI=1S/C18H14ClFN8O/c19-13-7-11(5-6-14(13)20)25-18(29)24-10-3-1-9(2-4-10)23-17-22-8-12-15(21)27-28-16(12)26-17/h1-8H,(H2,24,25,29)(H4,21,22,23,26,27,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM92674 (Isoquinolinesulfonamide, CKI-7) Show SMILES NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 Show InChI InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair
Casein kinase I isoform alpha (Homo sapiens (Human))	BDBM50420285 (CHEMBL2089216) Show SMILES C[C@@H](NC(=O)Nc1ccc(Nc2ncc3c(N)[nH]nc3n2)cc1)c1ccccc1 |r| Show InChI InChI=1S/C20H20N8O/c1-12(13-5-3-2-4-6-13)23-20(29)25-15-9-7-14(8-10-15)24-19-22-11-16-17(21)27-28-18(16)26-19/h2-12H,1H3,(H2,23,25,29)(H4,21,22,24,26,27,28)/t12-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter				Eur J Med Chem 56: 30-38 (2012) Article DOI: 10.1016/j.ejmech.2012.08.007 BindingDB Entry DOI: 10.7270/Q2FJ2J2F
					More data for this Ligand-Target Pair