Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 3681   

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 gamma-3 (Homo sapiens (Human))	BDBM31085 (1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...) Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2SQ8XR2
					More data for this Ligand-Target Pair
Casein kinase I isoform gamma-3 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2SQ8XR2
					More data for this Ligand-Target Pair
Casein kinase I isoform gamma-3 (Homo sapiens (Human))	BDBM7533 ((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2SQ8XR2
					More data for this Ligand-Target Pair
Casein kinase I isoform gamma-3 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2SQ8XR2
					More data for this Ligand-Target Pair
Casein kinase I isoform gamma-3 (Homo sapiens (Human))	BDBM31095 (5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-yli...) Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 Show InChI InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2SQ8XR2
					More data for this Ligand-Target Pair