Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 6129   

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
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110223 (US8618290, 61) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NO)=N1 |r,c:30| Show InChI InChI=1S/C20H19FN6O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27-28)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)29-2/h3-8,15,28H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110216 (US8618290, 33) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOC[C@H](N)CO)=N1 |r,c:35| Show InChI InChI=1S/C23H26FN7O3/c1-12-21-19(30-23(26)27-12)9-18(29-22(21)31-34-11-14(25)10-32)15-7-6-13(24)8-16(15)17-4-3-5-20(28-17)33-2/h3-8,14,18,32H,9-11,25H2,1-2H3,(H,29,31)(H2,26,27,30)/t14-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110229 (US8618290, 85) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC(=O)N2CC[C@@H](F)C2)=N1 |r,c:40| Show InChI InChI=1S/C26H27F2N7O3/c1-14-24-21(33-26(29)30-14)11-20(32-25(24)34-38-13-23(36)35-9-8-16(28)12-35)17-7-6-15(27)10-18(17)19-4-3-5-22(31-19)37-2/h3-7,10,16,20H,8-9,11-13H2,1-2H3,(H,32,34)(H2,29,30,33)/t16-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110226 (US8618290, 78) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCCCO)=N1 |r,c:34| Show InChI InChI=1S/C23H25FN6O3/c1-13-21-19(29-23(25)26-13)12-18(28-22(21)30-33-10-4-9-31)15-8-7-14(24)11-16(15)17-5-3-6-20(27-17)32-2/h3,5-8,11,18,31H,4,9-10,12H2,1-2H3,(H,28,30)(H2,25,26,29)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110221 (US8618290, 58) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOC2C[C@H](O)[C@H](O)C2)=N1 |r,c:38| Show InChI InChI=1S/C25H27FN6O4/c1-12-23-19(31-25(27)28-12)11-18(30-24(23)32-36-14-9-20(33)21(34)10-14)15-7-6-13(26)8-16(15)17-4-3-5-22(29-17)35-2/h3-8,14,18,20-21,33-34H,9-11H2,1-2H3,(H,30,32)(H2,27,28,31)/t14?,18-,20-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110227 (US8618290, 79) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCCCCO)=N1 |r,c:35| Show InChI InChI=1S/C24H27FN6O3/c1-14-22-20(30-24(26)27-14)13-19(29-23(22)31-34-11-4-3-10-32)16-9-8-15(25)12-17(16)18-6-5-7-21(28-18)33-2/h5-9,12,19,32H,3-4,10-11,13H2,1-2H3,(H,29,31)(H2,26,27,30)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110218 (US8618290, 37) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC[C@H](C)CO)=N1 |r,c:36| Show InChI InChI=1S/C25H29FN6O3/c1-14(13-33)9-10-35-32-24-23-15(2)28-25(27)31-21(23)12-20(30-24)17-8-7-16(26)11-18(17)19-5-4-6-22(29-19)34-3/h4-8,11,14,20,33H,9-10,12-13H2,1-3H3,(H,30,32)(H2,27,28,31)/t14-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110222 (US8618290, 59) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC2C[C@H](O)[C@H](O)C2)=N1 |r,c:39| Show InChI InChI=1S/C26H29FN6O4/c1-13-24-20(32-26(28)29-13)11-19(31-25(24)33-37-12-14-8-21(34)22(35)9-14)16-7-6-15(27)10-17(16)18-4-3-5-23(30-18)36-2/h3-7,10,14,19,21-22,34-35H,8-9,11-12H2,1-2H3,(H,31,33)(H2,28,29,32)/t14?,19-,21-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110228 (US8618290, 83) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC(=O)N(C)C)=N1 |r,c:36| Show InChI InChI=1S/C24H26FN7O3/c1-13-22-19(30-24(26)27-13)11-18(29-23(22)31-35-12-21(33)32(2)3)15-9-8-14(25)10-16(15)17-6-5-7-20(28-17)34-4/h5-10,18H,11-12H2,1-4H3,(H,29,31)(H2,26,27,30)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110232 (US8618290, 99) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC(=O)N(C)CCO)=N1 |r,c:38| Show InChI InChI=1S/C25H28FN7O4/c1-14-23-20(31-25(27)28-14)12-19(30-24(23)32-37-13-22(35)33(2)9-10-34)16-8-7-15(26)11-17(16)18-5-4-6-21(29-18)36-3/h4-8,11,19,34H,9-10,12-13H2,1-3H3,(H,30,32)(H2,27,28,31)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110230 (US8618290, 93) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NO[C@@H](CCO)C(=O)N(C)C)=N1 |r,c:39| Show InChI InChI=1S/C26H30FN7O4/c1-14-23-20(32-26(28)29-14)13-19(31-24(23)33-38-21(10-11-35)25(36)34(2)3)16-9-8-15(27)12-17(16)18-6-5-7-22(30-18)37-4/h5-9,12,19,21,35H,10-11,13H2,1-4H3,(H,31,33)(H2,28,29,32)/t19-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110219 (US8618290, 40) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOC[C@H]2COCCO2)=N1 |r,c:38| Show InChI InChI=1S/C25H27FN6O4/c1-14-23-21(31-25(27)28-14)11-20(30-24(23)32-36-13-16-12-34-8-9-35-16)17-7-6-15(26)10-18(17)19-4-3-5-22(29-19)33-2/h3-7,10,16,20H,8-9,11-13H2,1-2H3,(H,30,32)(H2,27,28,31)/t16-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110224 (US8618290, 65) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC2CC[C@H](O)CC2)=N1 |r,wU:15.16,wD:32.35,c:39,(-4.67,-5.52,;-3.33,-4.75,;-2,-5.52,;-2,-7.06,;-.67,-7.83,;.67,-7.06,;.67,-5.52,;-.67,-4.75,;2,-4.75,;3.33,-5.52,;4.67,-4.75,;6,-5.52,;4.67,-3.21,;3.33,-2.44,;2,-3.21,;.67,-2.44,;-.67,-3.21,;-2,-2.44,;-3.33,-3.21,;-4.67,-2.44,;-6,-3.21,;-4.67,-.9,;-3.33,-.13,;-3.33,1.41,;-2,-.9,;-.67,-.13,;-.67,1.41,;.67,2.18,;.67,3.72,;2,4.49,;2,6.03,;3.33,6.8,;4.67,6.03,;6,6.8,;4.67,4.49,;3.33,3.72,;.67,-.9,)| Show InChI InChI=1S/C27H31FN6O3/c1-15-25-23(33-27(29)30-15)13-22(32-26(25)34-37-14-16-6-9-18(35)10-7-16)19-11-8-17(28)12-20(19)21-4-3-5-24(31-21)36-2/h3-5,8,11-12,16,18,22,35H,6-7,9-10,13-14H2,1-2H3,(H,32,34)(H2,29,30,33)/t16?,18-,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110220 (US8618290, 45) Show SMILES CO[C@@H]1OC(CONC2=N[C@H](Cc3nc(N)nc(C)c23)c2ccc(F)cc2-c2cccc(OC)n2)[C@@H](O)[C@H]1O |r,t:8| Show InChI InChI=1S/C26H29FN6O6/c1-12-21-18(32-26(28)29-12)10-17(31-24(21)33-38-11-19-22(34)23(35)25(37-3)39-19)14-8-7-13(27)9-15(14)16-5-4-6-20(30-16)36-2/h4-9,17,19,22-23,25,34-35H,10-11H2,1-3H3,(H,31,33)(H2,28,29,32)/t17-,19?,22-,23-,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110225 (US8618290, 75) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCCC[C@H](O)CO)=N1 |r,c:37| Show InChI InChI=1S/C25H29FN6O4/c1-14-23-21(31-25(27)28-14)12-20(30-24(23)32-36-10-4-5-16(34)13-33)17-9-8-15(26)11-18(17)19-6-3-7-22(29-19)35-2/h3,6-9,11,16,20,33-34H,4-5,10,12-13H2,1-2H3,(H,30,32)(H2,27,28,31)/t16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110231 (US8618290, 96) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC(=O)N(C)C[C@H](O)CO)=N1 |r,c:40| Show InChI InChI=1S/C26H30FN7O5/c1-14-24-21(32-26(28)29-14)10-20(31-25(24)33-39-13-23(37)34(2)11-16(36)12-35)17-8-7-15(27)9-18(17)19-5-4-6-22(30-19)38-3/h4-9,16,20,35-36H,10-13H2,1-3H3,(H,31,33)(H2,28,29,32)/t16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM110217 (US8618290, 35) Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC(CO)CO)=N1 |r,c:36| Show InChI InChI=1S/C24H27FN6O4/c1-13-22-20(30-24(26)27-13)9-19(29-23(22)31-35-12-14(10-32)11-33)16-7-6-15(25)8-17(16)18-4-3-5-21(28-18)34-2/h3-8,14,19,32-33H,9-12H2,1-2H3,(H,29,31)(H2,26,27,30)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	7.3	n/a
Takeda Pharmaceutical Company Limited US Patent					Assay Description An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...				US Patent US8618290 (2013) BindingDB Entry DOI: 10.7270/Q2D50KM5
					More data for this Ligand-Target Pair