Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50026273   

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
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50059889 ((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...) Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) by luciferase assay				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM7491 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:7.19,t:1| Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) by luciferase assay				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50059889 ((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...) Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) by fluorescence correlation spectroscopy				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM7491 ((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...) Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:7.19,t:1| Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) by fluorescence correlation spectroscopy				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50243715 (3-((1-methyl-1H-indol-3-yl)methylene)indolin-2-one...) Show SMILES Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12 Show InChI InChI=1S/C18H14N2O/c1-20-11-12(13-6-3-5-9-17(13)20)10-15-14-7-2-4-8-16(14)19-18(15)21/h2-11H,1H3,(H,19,21)/b15-10-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) by luciferase assay				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50243715 (3-((1-methyl-1H-indol-3-yl)methylene)indolin-2-one...) Show SMILES Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12 Show InChI InChI=1S/C18H14N2O/c1-20-11-12(13-6-3-5-9-17(13)20)10-15-14-7-2-4-8-16(14)19-18(15)21/h2-11H,1H3,(H,19,21)/b15-10-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of ASK1 (unknown origin) by fluorescence correlation spectroscopy				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50059889 ((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...) Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Binding affinity to ASK1 (unknown origin)				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50243867 (CHEMBL478889 | STS-PEG-TAMRA) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C |r,wU:5.5,2.1,3.40,wD:7.8,(-4.83,-31.63,;-3.49,-32.4,;-2.16,-31.63,;-.82,-32.4,;.52,-31.63,;.52,-30.08,;-.82,-29.3,;-2.16,-30.08,;-3.5,-30.83,;-2.48,-28.57,;-3.86,-27.96,;-5.24,-28.64,;-6.53,-27.77,;-6.41,-26.26,;-5.03,-25.58,;-3.75,-26.43,;-2.25,-26.09,;-1.52,-24.75,;-2.01,-23.27,;-.76,-22.33,;.51,-23.24,;1.97,-22.75,;.05,-24.73,;.83,-26.06,;2.34,-26.37,;3.58,-25.46,;4.98,-26.08,;5.15,-27.61,;3.92,-28.52,;2.5,-27.89,;1.1,-28.52,;.08,-27.4,;-1.46,-27.41,;-.82,-33.94,;-2.16,-34.71,;.51,-34.71,;.51,-36.25,;1.85,-33.94,;3.18,-34.71,;4.52,-33.95,;5.85,-34.72,;7.19,-33.95,;8.52,-34.72,;9.86,-33.95,;11.19,-34.73,;12.53,-33.96,;12.53,-32.42,;13.86,-34.73,;13.85,-36.27,;15.19,-37.04,;16.52,-36.27,;16.52,-34.72,;15.19,-33.95,;17.28,-33.37,;16.49,-32.03,;18.83,-33.35,;17.86,-37.04,;19.19,-36.27,;19.18,-34.74,;20.5,-33.97,;21.84,-34.74,;21.84,-36.27,;20.51,-37.04,;20.53,-38.59,;19.19,-39.36,;19.19,-40.89,;17.86,-41.66,;16.52,-40.88,;16.52,-39.34,;17.86,-38.58,;17.86,-43.2,;16.52,-43.98,;19.2,-43.98,;23.17,-33.97,;24.5,-34.73,;23.16,-32.44,)| Show InChI InChI=1S/C59H57N7O10/c1-59-55(72-7)44(29-48(76-59)65-42-14-10-8-12-36(42)51-52-41(30-61-57(52)69)50-37-13-9-11-15-43(37)66(59)54(50)53(51)65)64(6)47(67)31-74-25-24-73-23-22-60-56(68)32-16-19-35(40(26-32)58(70)71)49-38-20-17-33(62(2)3)27-45(38)75-46-28-34(63(4)5)18-21-39(46)49/h8-21,26-28,44,48,55H,22-25,29-31H2,1-7H3,(H2-,60,61,68,69,70,71)/p+1/t44-,48-,55-,59+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Binding affinity to ASK1 (unknown origin)				Bioorg Med Chem Lett 18: 3752-5 (2008) Article DOI: 10.1016/j.bmcl.2008.05.040 BindingDB Entry DOI: 10.7270/Q2WD40C8
					More data for this Ligand-Target Pair