Compile Data Set for Download or QSAR

Found 3135 hits with Last Name = 'mischke' and Initial = 's'   

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
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371874 (CHEMBL257733) Show SMILES CO[C@@H]1CN(C[C@H]2Cc3ccc(cc3C2)C#N)CC[C@H]1n1c(nc2cc(C)c(F)cc12)C(C)(C)O Show InChI InChI=1S/C28H33FN4O2/c1-17-9-23-25(13-22(17)29)33(27(31-23)28(2,3)34)24-7-8-32(16-26(24)35-4)15-19-11-20-6-5-18(14-30)10-21(20)12-19/h5-6,9-10,13,19,24,26,34H,7-8,11-12,15-16H2,1-4H3/t19-,24+,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371872 (CHEMBL257280) Show SMILES CO[C@@H]1CN(C[C@H]2Cc3ccc(cc3C2)C#N)CC[C@H]1n1c(nc2cc(C)ccc12)C(C)(C)O Show InChI InChI=1S/C28H34N4O2/c1-18-5-8-24-23(11-18)30-27(28(2,3)33)32(24)25-9-10-31(17-26(25)34-4)16-20-13-21-7-6-19(15-29)12-22(21)14-20/h5-8,11-12,20,25-26,33H,9-10,13-14,16-17H2,1-4H3/t20-,25+,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371868 (CHEMBL269939) Show SMILES CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc12 Show InChI InChI=1S/C25H30BrN3O/c1-16-4-7-23-22(10-16)27-17(2)29(23)24-8-9-28(15-25(24)30-3)14-18-11-19-5-6-21(26)13-20(19)12-18/h4-7,10,13,18,24-25H,8-9,11-12,14-15H2,1-3H3/t18-,24+,25+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371871 (CHEMBL255112) Show SMILES CO[C@H]1CN(CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)nc2cc(C)ccc12 Show InChI InChI=1S/C28H36N4O2/c1-19-9-12-25-24(16-19)29-20(2)32(25)26-13-15-31(18-27(26)34-3)14-5-7-21-6-4-8-23(17-21)30-28(33)22-10-11-22/h4,6,8-9,12,16-17,22,26-27H,5,7,10-11,13-15,18H2,1-3H3,(H,30,33)/t26-,27-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371866 (CHEMBL257906) Show SMILES CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(nc2cc(C)ccc12)C(C)(C)O Show InChI InChI=1S/C27H34BrN3O2/c1-17-5-8-23-22(11-17)29-26(27(2,3)32)31(23)24-9-10-30(16-25(24)33-4)15-18-12-19-6-7-21(28)14-20(19)13-18/h5-8,11,14,18,24-25,32H,9-10,12-13,15-16H2,1-4H3/t18-,24+,25+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371869 (CHEMBL270151) Show SMILES CO[C@@H]1CN(C[C@H]2Cc3ccc(NC(=O)OC)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc12 Show InChI InChI=1S/C27H34N4O3/c1-17-5-8-24-23(11-17)28-18(2)31(24)25-9-10-30(16-26(25)33-3)15-19-12-20-6-7-22(14-21(20)13-19)29-27(32)34-4/h5-8,11,14,19,25-26H,9-10,12-13,15-16H2,1-4H3,(H,29,32)/t19-,25+,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371873 (CHEMBL403730) Show SMILES CC(C)C(=O)Nc1cccc(CCCN2CCC(CC2)n2c(C)nc3cc(C)ccc23)c1 Show InChI InChI=1S/C27H36N4O/c1-19(2)27(32)29-23-9-5-7-22(18-23)8-6-14-30-15-12-24(13-16-30)31-21(4)28-25-17-20(3)10-11-26(25)31/h5,7,9-11,17-19,24H,6,8,12-16H2,1-4H3,(H,29,32)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371870 (CHEMBL258260) Show SMILES CO[C@@H]1CN(C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc12 Show InChI InChI=1S/C29H38N4O2/c1-18(2)29(34)31-24-8-7-22-13-21(14-23(22)15-24)16-32-11-10-27(28(17-32)35-5)33-20(4)30-25-12-19(3)6-9-26(25)33/h6-9,12,15,18,21,27-28H,10-11,13-14,16-17H2,1-5H3,(H,31,34)/t21-,27-,28-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50371867 (CHEMBL257905) Show SMILES CO[C@@H]1CN(CC2Cc3ccccc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc12 Show InChI InChI=1S/C25H31N3O/c1-17-8-9-23-22(12-17)26-18(2)28(23)24-10-11-27(16-25(24)29-3)15-19-13-20-6-4-5-7-21(20)14-19/h4-9,12,19,24-25H,10-11,13-16H2,1-3H3/t24-,25-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Binding affinity to MCHR1				Bioorg Med Chem Lett 18: 1402-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.010 BindingDB Entry DOI: 10.7270/Q2M909HR
					More data for this Ligand-Target Pair
Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (Homo sapiens (Human))	BDBM50356009 (CHEMBL1911368) Show SMILES COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC Show InChI InChI=1S/C23H23F3N2O6S/c1-13(2)34-16-7-5-6-14(8-16)22(29)21-18-10-20(33-4)19(32-3)9-17(18)15(11-27-21)12-28-35(30,31)23(24,25)26/h5-11,13,28H,12H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Competitive inhibition of GFAT in presence of glutamine				Bioorg Med Chem Lett 21: 6264-9 (2011) Article DOI: 10.1016/j.bmcl.2011.09.009 BindingDB Entry DOI: 10.7270/Q21J9B6P
					More data for this Ligand-Target Pair
Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (Homo sapiens (Human))	BDBM50356009 (CHEMBL1911368) Show SMILES COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC Show InChI InChI=1S/C23H23F3N2O6S/c1-13(2)34-16-7-5-6-14(8-16)22(29)21-18-10-20(33-4)19(32-3)9-17(18)15(11-27-21)12-28-35(30,31)23(24,25)26/h5-11,13,28H,12H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Noncompetitive inhibition of GFAT in presence of fructose-6-phosphate				Bioorg Med Chem Lett 21: 6264-9 (2011) Article DOI: 10.1016/j.bmcl.2011.09.009 BindingDB Entry DOI: 10.7270/Q21J9B6P
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240885 (US9409888, 9) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3cc(ccc3c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C62H58Br2N8O8/c1-35(65-3)57(73)67-49-33-71(53-13-9-7-11-51(53)69(61(49)77)31-47-45-23-21-43(63)29-39(45)19-25-55(47)79-5)59(75)41-17-15-38-28-42(18-16-37(38)27-41)60(76)72-34-50(68-58(74)36(2)66-4)62(78)70(52-12-8-10-14-54(52)72)32-48-46-24-22-44(64)30-40(46)20-26-56(48)80-6/h7-30,35-36,49-50,65-66H,31-34H2,1-6H3,(H,67,73)(H,68,74)/t35-,36-,49-,50-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.0510	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240879 (US9409888, 28) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-13-9-7-11-47(49)65(57(45)73)29-43-41-23-21-39(59)27-37(41)19-25-51(43)75-5)55(71)35-15-17-36(18-16-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)30-44-42-24-22-40(60)28-38(42)20-26-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.289	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240895 (US9409888, 17) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C57H62Br2N8O8/c1-34(60-3)54(70)62-44-32-64(46-14-10-12-16-48(46)66(56(44)72)30-42-40-24-22-38(58)28-36(40)20-26-50(42)74-5)52(68)18-8-7-9-19-53(69)65-33-45(63-55(71)35(2)61-4)57(73)67(49-17-13-11-15-47(49)65)31-43-41-25-23-39(59)29-37(41)21-27-51(43)75-6/h10-17,20-29,34-35,44-45,60-61H,7-9,18-19,30-33H2,1-6H3,(H,62,70)(H,63,71)/t34-,35-,44-,45-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.307	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240884 (US9409888, 22) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4c(Br)cccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O |r| Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-19-9-7-17-47(49)65(57(45)73)29-41-37-13-11-15-43(59)39(37)25-27-51(41)75-5)55(71)35-21-23-36(24-22-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-18-8-10-20-50(48)68)30-42-38-14-12-16-44(60)40(38)26-28-52(42)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.320	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240892 (US9409888, 19) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(cn2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C56H54Br2N10O8/c1-31(59-3)51(69)63-43-29-67(47-13-9-7-11-45(47)65(55(43)73)27-39-37-19-17-35(57)23-33(37)15-21-49(39)75-5)53(71)41-25-62-42(26-61-41)54(72)68-30-44(64-52(70)32(2)60-4)56(74)66(46-12-8-10-14-48(46)68)28-40-38-20-18-36(58)24-34(38)16-22-50(40)76-6/h7-26,31-32,43-44,59-60H,27-30H2,1-6H3,(H,63,69)(H,64,70)/t31-,32-,43-,44-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.325	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240889 (US9409888, 16) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C56H60Br2N8O8/c1-33(59-3)53(69)61-43-31-63(45-13-7-9-15-47(45)65(55(43)71)29-41-39-23-21-37(57)27-35(39)19-25-49(41)73-5)51(67)17-11-12-18-52(68)64-32-44(62-54(70)34(2)60-4)56(72)66(48-16-10-8-14-46(48)64)30-42-40-24-22-38(58)28-36(40)20-26-50(42)74-6/h7-10,13-16,19-28,33-34,43-44,59-60H,11-12,17-18,29-32H2,1-6H3,(H,61,69)(H,62,70)/t33-,34-,43-,44-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.375	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240883 (US9409888, 23) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc23)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O Show InChI InChI=1S/C58H58N8O6/c1-35-23-25-39-15-7-9-17-43(39)45(35)31-63-49-19-11-13-21-51(49)65(33-47(57(63)71)61-53(67)37(3)59-5)55(69)41-27-29-42(30-28-41)56(70)66-34-48(62-54(68)38(4)60-6)58(72)64(50-20-12-14-22-52(50)66)32-46-36(2)24-26-40-16-8-10-18-44(40)46/h7-30,37-38,47-48,59-60H,31-34H2,1-6H3,(H,61,67)(H,62,68)/t37-,38-,47-,48-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.429	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240900 (US9409888, 25) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O Show InChI InChI=1S/C58H58N8O8/c1-35(59-3)53(67)61-45-33-65(49-21-13-11-19-47(49)63(57(45)71)31-43-41-17-9-7-15-37(41)27-29-51(43)73-5)55(69)39-23-25-40(26-24-39)56(70)66-34-46(62-54(68)36(2)60-4)58(72)64(48-20-12-14-22-50(48)66)32-44-42-18-10-8-16-38(42)28-30-52(44)74-6/h7-30,35-36,45-46,59-60H,31-34H2,1-6H3,(H,61,67)(H,62,68)/t35-,36-,45-,46-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.452	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240902 (US9409888, 13) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(C)c(cc2C)C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C59H58Br2N8O8/c1-32-25-43(57(73)69-31-47(65-55(71)35(4)63-5)59(75)67(49-13-9-11-15-51(49)69)29-45-41-21-19-39(61)27-37(41)17-23-53(45)77-7)33(2)24-42(32)56(72)68-30-46(64-54(70)34(3)62)58(74)66(48-12-8-10-14-50(48)68)28-44-40-20-18-38(60)26-36(40)16-22-52(44)76-6/h8-27,34-35,46-47,63H,28-31,62H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	0.801	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240893 (US9409888, 26) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccc(cc23)C#N)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N Show InChI InChI=1S/C60H56N10O6/c1-35-15-19-41-11-7-9-13-45(41)47(35)31-67-51-25-17-39(29-61)27-53(51)69(33-49(59(67)75)65-55(71)37(3)63-5)57(73)43-21-23-44(24-22-43)58(74)70-34-50(66-56(72)38(4)64-6)60(76)68(52-26-18-40(30-62)28-54(52)70)32-48-36(2)16-20-42-12-8-10-14-46(42)48/h7-28,37-38,49-50,63-64H,31-34H2,1-6H3,(H,65,71)(H,66,72)/t37-,38-,49-,50-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.815	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240896 (US9409888, 7) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(n2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C57H55Br2N9O8/c1-32(60-3)52(69)63-44-30-67(48-16-9-7-14-46(48)65(56(44)73)28-40-38-22-20-36(58)26-34(38)18-24-50(40)75-5)54(71)42-12-11-13-43(62-42)55(72)68-31-45(64-53(70)33(2)61-4)57(74)66(47-15-8-10-17-49(47)68)29-41-39-23-21-37(59)27-35(39)19-25-51(41)76-6/h7-27,32-33,44-45,60-61H,28-31H2,1-6H3,(H,63,69)(H,64,70)/t32-,33-,44-,45-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.870	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240897 (US9409888, 18) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C58H64Br2N8O8/c1-35(61-3)55(71)63-45-33-65(47-15-11-13-17-49(47)67(57(45)73)31-43-41-25-23-39(59)29-37(41)21-27-51(43)75-5)53(69)19-9-7-8-10-20-54(70)66-34-46(64-56(72)36(2)62-4)58(74)68(50-18-14-12-16-48(50)66)32-44-42-26-24-40(60)30-38(42)22-28-52(44)76-6/h11-18,21-30,35-36,45-46,61-62H,7-10,19-20,31-34H2,1-6H3,(H,63,71)(H,64,72)/t35-,36-,45-,46-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.872	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240903 (US9409888, 6) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-16-9-7-14-47(49)65(57(45)73)29-43-41-22-20-39(59)27-35(41)18-24-51(43)75-5)55(71)37-12-11-13-38(26-37)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-15-8-10-17-50(48)68)30-44-42-23-21-40(60)28-36(42)19-25-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.899	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240888 (US9409888, 15) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C54H56Br2N8O8/c1-31(57-3)51(67)59-41-29-61(43-11-7-9-13-45(43)63(53(41)69)27-39-37-19-17-35(55)25-33(37)15-21-47(39)71-5)49(65)23-24-50(66)62-30-42(60-52(68)32(2)58-4)54(70)64(46-14-10-8-12-44(46)62)28-40-38-20-18-36(56)26-34(38)16-22-48(40)72-6/h7-22,25-26,31-32,41-42,57-58H,23-24,27-30H2,1-6H3,(H,59,67)(H,60,68)/t31-,32-,41-,42-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.02	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240905 (US9409888, 27) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccc(cc23)C#N)c2cc(ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)C#N Show InChI InChI=1S/C60H54Br2N10O8/c1-33(65-3)55(73)67-47-31-71(51-23-35(27-63)7-19-49(51)69(59(47)77)29-45-43-17-15-41(61)25-39(43)13-21-53(45)79-5)57(75)37-9-11-38(12-10-37)58(76)72-32-48(68-56(74)34(2)66-4)60(78)70(50-20-8-36(28-64)24-52(50)72)30-46-44-18-16-42(62)26-40(44)14-22-54(46)80-6/h7-26,33-34,47-48,65-66H,29-32H2,1-6H3,(H,67,73)(H,68,74)/t33-,34-,47-,48-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.17	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240899 (US9409888, 11) Show SMILES CN[C@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(Oc3ccc(cc3)C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc34)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C64H60Br2N8O9/c1-37(67-3)59(75)69-51-35-73(55-13-9-7-11-53(55)71(63(51)79)33-49-47-27-21-43(65)31-41(47)19-29-57(49)81-5)61(77)39-15-23-45(24-16-39)83-46-25-17-40(18-26-46)62(78)74-36-52(70-60(76)38(2)68-4)64(80)72(54-12-8-10-14-56(54)74)34-50-48-28-22-44(66)32-42(48)20-30-58(50)82-6/h7-32,37-38,51-52,67-68H,33-36H2,1-6H3,(H,69,75)(H,70,76)/t37-,38+,51-,52-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240898 (US9409888, 20) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3ccc(cc3c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C62H58Br2N8O8/c1-35(65-3)57(73)67-49-33-71(53-13-9-7-11-51(53)69(61(49)77)31-47-45-23-21-43(63)29-38(45)19-25-55(47)79-5)59(75)40-17-15-37-16-18-41(28-42(37)27-40)60(76)72-34-50(68-58(74)36(2)66-4)62(78)70(52-12-8-10-14-54(52)72)32-48-46-24-22-44(64)30-39(46)20-26-56(48)80-6/h7-30,35-36,49-50,65-66H,31-34H2,1-6H3,(H,67,73)(H,68,74)/t35-,36-,49-,50-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.23	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240881 (US9409888, 1) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12 Show InChI InChI=1S/C57H66BrN9O8/c1-34(59-3)51(68)63-45-33-67(47-19-13-12-18-46(47)66(56(45)73)32-44-43-26-25-41(58)28-40(43)24-27-49(44)75-5)55(72)39-22-20-38(21-23-39)53(70)62-42-29-48(54(71)61-30-36-14-8-6-9-15-36)65(31-42)57(74)50(37-16-10-7-11-17-37)64-52(69)35(2)60-4/h6,8-9,12-15,18-28,34-35,37,42,45,48,50,59-60H,7,10-11,16-17,29-33H2,1-5H3,(H,61,71)(H,62,70)(H,63,68)(H,64,69)/t34-,35+,42-,45+,48-,50+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.25	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240904 (US9409888, 8) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cncc(c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C57H55Br2N9O8/c1-32(60-3)52(69)63-44-30-67(48-13-9-7-11-46(48)65(56(44)73)28-42-40-19-17-38(58)24-34(40)15-21-50(42)75-5)54(71)36-23-37(27-62-26-36)55(72)68-31-45(64-53(70)33(2)61-4)57(74)66(47-12-8-10-14-49(47)68)29-43-41-20-18-39(59)25-35(41)16-22-51(43)76-6/h7-27,32-33,44-45,60-61H,28-31H2,1-6H3,(H,63,69)(H,64,70)/t32-,33-,44-,45-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.32	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240901 (US9409888, 10) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc34)c(C)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C59H58Br2N8O8/c1-33-26-38(56(72)68-31-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)29-44-42-22-19-39(60)27-36(42)17-24-52(44)76-6)16-21-41(33)57(73)69-32-47(65-55(71)35(3)63-5)59(75)67(49-13-9-11-15-51(49)69)30-45-43-23-20-40(61)28-37(43)18-25-53(45)77-7/h8-28,34-35,46-47,62-63H,29-32H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.38	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240894 (US9409888, 14) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O Show InChI InChI=1S/C53H54Br2N8O8/c1-30(56-3)50(66)58-40-28-60(42-11-7-9-13-44(42)62(52(40)68)26-38-36-19-17-34(54)23-32(36)15-21-46(38)70-5)48(64)25-49(65)61-29-41(59-51(67)31(2)57-4)53(69)63(45-14-10-8-12-43(45)61)27-39-37-20-18-35(55)24-33(37)16-22-47(39)71-6/h7-24,30-31,40-41,56-57H,25-29H2,1-6H3,(H,58,66)(H,59,67)/t30-,31-,40-,41-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.43	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240890 (US9409888, 24) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3nn(-c4ccccc4C#N)c4ccccc34)c3ccccc23)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O Show InChI InChI=1S/C64H56N14O6/c1-39(67-3)59(79)69-49-37-73(55-25-13-15-27-57(55)75(63(49)83)35-47-45-19-7-11-23-53(45)77(71-47)51-21-9-5-17-43(51)33-65)61(81)41-29-31-42(32-30-41)62(82)74-38-50(70-60(80)40(2)68-4)64(84)76(58-28-16-14-26-56(58)74)36-48-46-20-8-12-24-54(46)78(72-48)52-22-10-6-18-44(52)34-66/h5-32,39-40,49-50,67-68H,35-38H2,1-4H3,(H,69,79)(H,70,80)/t39-,40-,49-,50-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.58	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240882 (US9409888, 3) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12 Show InChI InChI=1S/C60H70BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,62-63H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47-,48-,51-,53-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.71	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240887 (US9409888, 5) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12 Show InChI InChI=1S/C53H66BrN9O8/c1-30(2)57-50(67)44-26-38(27-61(44)53(70)46(33-13-9-8-10-14-33)60-48(65)32(4)56-6)58-49(66)34-17-19-35(20-18-34)51(68)63-29-41(59-47(64)31(3)55-5)52(69)62(42-15-11-12-16-43(42)63)28-40-39-23-22-37(54)25-36(39)21-24-45(40)71-7/h11-12,15-25,30-33,38,41,44,46,55-56H,8-10,13-14,26-29H2,1-7H3,(H,57,67)(H,58,66)(H,59,64)(H,60,65)/t31-,32-,38-,41-,44-,46-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.98	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240880 (US9409888, 2) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12 Show InChI InChI=1S/C60H70BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,62-63H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47+,48-,51-,53-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.11	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM240886 (US9409888, 4) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCCC1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12 Show InChI InChI=1S/C56H70BrN9O8/c1-33(58-3)50(67)62-44-32-66(46-19-13-12-18-45(46)65(55(44)72)31-43-42-26-25-39(57)28-38(42)24-27-48(43)74-5)54(71)37-22-20-36(21-23-37)52(69)61-41-29-47(53(70)60-40-16-10-7-11-17-40)64(30-41)56(73)49(35-14-8-6-9-15-35)63-51(68)34(2)59-4/h12-13,18-28,33-35,40-41,44,47,49,58-59H,6-11,14-17,29-32H2,1-5H3,(H,60,70)(H,61,69)(H,62,67)(H,63,68)/t33-,34-,41-,44-,47-,49-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.58	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US9409888 (2016) BindingDB Entry DOI: 10.7270/Q2R78D4N
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50441819 (CHEMBL2436209 | US10053431, 89b) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)21-7-6-14-34-16-21)27-9-5-4-8-26(27)36(31(25)40)17-24-23-12-11-22(32)15-20(23)10-13-28(24)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...				J Med Chem 56: 7788-803 (2013) Article DOI: 10.1021/jm400732v BindingDB Entry DOI: 10.7270/Q2M32X6V
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Artificial Sequence)	BDBM242836 (US9422332, 21) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C28H32N4O3/c1-17(2)24(31-26(33)18(3)29-4)28(35)32-16-20-11-6-8-14-22(20)25(32)27(34)30-23-15-9-12-19-10-5-7-13-21(19)23/h5-15,17-18,24-25,29H,16H2,1-4H3,(H,30,34)(H,31,33)/t18-,24-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	37
HOFFMANN-LA ROCHE INC. US Patent					Assay Description The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...				US Patent US9422332 (2016) BindingDB Entry DOI: 10.7270/Q23F4NJK
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547312 (US11292791, Example 585 | US11292791, Example 848) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n(C3CCCC(C3)C(O)=O)c(nc21)C(C)Cc1cnccn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547313 (US11292791, Example 586) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@@H]3CCC[C@H](C3)C(O)=O)c(Cc3cncc(OC(C)(C)C)n3)nc21 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547314 (US11292791, Example 587 | US11292791, Example 631) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n(C3CCCC(C3)C(O)=O)c(nc21)C(O)c1cc2ccccc2cn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547315 (US11292791, Example 588) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@@H]3CCC[C@H](C3)C(O)=O)c(nc21)C1(CC1)N1CCCCC1=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547316 (US11292791, Example 589) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n(C3CCCC(C3)C(O)=O)c(nc21)C(O)c1cc2ccoc2cn1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547317 (US11292791, Example 590) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@H]3CC[C@@H](CC3)C(O)=O)c(Cc3ccccc3)nc21 |r,wU:5.5,18.22,wD:15.15,(-6.09,-6.97,;-6.09,-5.43,;-4.76,-4.66,;-3.42,-5.43,;-4.76,-3.12,;-6.09,-2.35,;-7.43,-3.12,;-6.09,-.81,;-4.76,-.04,;-3.42,-.81,;-3.42,-2.35,;-2.09,-3.12,;-.76,-2.35,;-.76,-.81,;.39,.22,;1.87,-.17,;2.27,-1.66,;3.76,-2.06,;4.85,-.97,;4.45,.52,;2.96,.91,;6.34,-1.37,;7.43,-.28,;6.74,-2.86,;-.24,1.63,;.53,2.97,;-.24,4.3,;.53,5.63,;-.24,6.97,;-1.78,6.97,;-2.55,5.63,;-1.78,4.3,;-1.77,1.47,;-2.09,-.04,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547318 (US11292791, Example 591) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@@H]3CCC[C@H](C3)C(O)=O)c(nc21)N(C)c1ccc(C)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547319 (US11292791, Example 592) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@@H]3CCC[C@H](C3)C(O)=O)c(nc21)N(C)c1ccc(Cl)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547320 (US11292791, Example 593) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@@H]3CCC[C@H](C3)C(O)=O)c(Cc3cccc(OC(F)F)n3)nc21 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547321 (US11292791, Example 594 | US11292791, Example 602 ...) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n(C3COCC(F)(F)C3)c(CC(C(O)=O)c3ccccc3)nc21 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair
CREB-binding protein (Homo sapiens (Human))	BDBM547322 (US11292791, Example 595) Show SMILES COC(=O)N1[C@@H](C)CCc2c1ccc1n([C@H]3CC[C@@H](CC3)C(O)=O)c(Cc3cc(F)cc(OC)c3)nc21 |r,wU:5.5,18.22,wD:15.15,(-6.09,-7.63,;-6.09,-6.09,;-4.76,-5.32,;-3.42,-6.09,;-4.76,-3.78,;-6.09,-3.01,;-7.43,-3.78,;-6.09,-1.47,;-4.76,-.7,;-3.42,-1.47,;-3.42,-3.01,;-2.09,-3.78,;-.76,-3.01,;-.76,-1.47,;.39,-.44,;1.87,-.84,;2.27,-2.33,;3.76,-2.73,;4.85,-1.64,;4.45,-.15,;2.96,.25,;6.34,-2.04,;7.43,-.95,;6.74,-3.52,;-.24,.96,;.53,2.3,;-.24,3.63,;.53,4.97,;-.24,6.3,;.53,7.63,;-1.78,6.3,;-2.55,4.97,;-4.09,4.97,;-4.86,3.63,;-1.78,3.63,;-1.77,.8,;-2.09,-.7,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The assay was performed in a final volume of 6 μL in assay buffer containing 50 mM Hepes (pH 7.5, (0.5M Hepes, pH 7.5 solution; Teknova H1575)),...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MG7SQM
					More data for this Ligand-Target Pair

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