Compile Data Set for Download or QSAR

Found 303 hits of ic50 for UniProtKB: P98170   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249163 (US9453048, 4) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1CC=CCC1C(=O)N[C@@H]1CCCc2ccccc12 |r,c:67| Show InChI InChI=1S/C62H79N9O8/c1-38(63-6)55(72)68-51(60(77)70-33-13-12-24-52(70)58(75)66-49-22-14-18-42-16-8-10-20-47(42)49)34-40-27-31-46(32-28-40)79-37-41-25-29-44(30-26-41)57(74)65-45-35-53(59(76)67-50-23-15-19-43-17-9-11-21-48(43)50)71(36-45)61(78)54(62(3,4)5)69-56(73)39(2)64-7/h8-13,16-17,20-21,25-32,38-39,45,49-54,63-64H,14-15,18-19,22-24,33-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45?,49+,50?,51-,52?,53-,54+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249162 (US9453048, 3) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1CCCCC1C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C62H81N9O8/c1-38(63-6)55(72)68-51(60(77)70-33-13-12-24-52(70)58(75)66-49-22-14-18-42-16-8-10-20-47(42)49)34-40-27-31-46(32-28-40)79-37-41-25-29-44(30-26-41)57(74)65-45-35-53(59(76)67-50-23-15-19-43-17-9-11-21-48(43)50)71(36-45)61(78)54(62(3,4)5)69-56(73)39(2)64-7/h8-11,16-17,20-21,25-32,38-39,45,49-54,63-64H,12-15,18-19,22-24,33-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45?,49+,50?,51-,52?,53-,54+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249168 (US9453048, 10) Show SMILES CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(cc2)C(=O)N[C@H]2CC(N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(=O)C1CC=CC[C@@H]1C(=O)NC1CCCc2ccccc12 |r,c:67| Show InChI InChI=1S/C63H80N8O8/c1-38(64-6)57(73)69-53(55(72)49-22-12-13-23-50(49)60(76)67-51-24-14-18-42-16-8-10-20-47(42)51)34-40-28-32-46(33-29-40)79-37-41-26-30-44(31-27-41)59(75)66-45-35-54(61(77)68-52-25-15-19-43-17-9-11-21-48(43)52)71(36-45)62(78)56(63(3,4)5)70-58(74)39(2)65-7/h8-13,16-17,20-21,26-33,38-39,45,49-54,56,64-65H,14-15,18-19,22-25,34-37H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t38-,39-,45-,49?,50-,51?,52+,53?,54?,56+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249161 (US9453048, 2) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1CCCC1C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C61H79N9O8/c1-37(62-6)54(71)67-50(59(76)69-32-14-23-51(69)57(74)65-48-21-12-17-41-15-8-10-19-46(41)48)33-39-26-30-45(31-27-39)78-36-40-24-28-43(29-25-40)56(73)64-44-34-52(58(75)66-49-22-13-18-42-16-9-11-20-47(42)49)70(35-44)60(77)53(61(3,4)5)68-55(72)38(2)63-7/h8-11,15-16,19-20,24-31,37-38,44,48-53,62-63H,12-14,17-18,21-23,32-36H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t37-,38-,44?,48+,49?,50-,51?,52-,53+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249169 (US9453048, 11 | US9453048, 12) Show SMILES CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(cc2)C(=O)N[C@H]2CC(N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(=O)C1CCCC[C@@H]1C(=O)NC1CCCc2ccccc12 |r| Show InChI InChI=1S/C63H82N8O8/c1-38(64-6)57(73)69-53(55(72)49-22-12-13-23-50(49)60(76)67-51-24-14-18-42-16-8-10-20-47(42)51)34-40-28-32-46(33-29-40)79-37-41-26-30-44(31-27-41)59(75)66-45-35-54(61(77)68-52-25-15-19-43-17-9-11-21-48(43)52)71(36-45)62(78)56(63(3,4)5)70-58(74)39(2)65-7/h8-11,16-17,20-21,26-33,38-39,45,49-54,56,64-65H,12-15,18-19,22-25,34-37H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t38-,39-,45-,49?,50-,51?,52+,53?,54?,56+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.620	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249167 (US9453048, 9) Show SMILES CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(cc2)C(=O)N[C@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)C1CC=CC[C@H]1C(=O)NC1CCCc2ccccc12 |r,c:67| Show InChI InChI=1S/C63H80N8O8/c1-38(64-6)57(73)69-53(55(72)49-22-12-13-23-50(49)60(76)67-51-24-14-18-42-16-8-10-20-47(42)51)34-40-28-32-46(33-29-40)79-37-41-26-30-44(31-27-41)59(75)66-45-35-54(61(77)68-52-25-15-19-43-17-9-11-21-48(43)52)71(36-45)62(78)56(63(3,4)5)70-58(74)39(2)65-7/h8-13,16-17,20-21,26-33,38-39,45,49-54,56,64-65H,14-15,18-19,22-25,34-37H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t38-,39-,45-,49?,50+,51?,52?,53?,54-,56+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.720	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM243099 ((S)—N—((S)-5-(4-Acetylbenzoyl)-1-((6-bro...) Show SMILES CCC(NC)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C35H35BrN4O5/c1-5-28(37-3)33(42)38-29-20-40(34(43)23-12-10-22(11-13-23)21(2)41)31-9-7-6-8-30(31)39(35(29)44)19-27-26-16-15-25(36)18-24(26)14-17-32(27)45-4/h6-18,28-29,37H,5,19-20H2,1-4H3,(H,38,42)/t28?,29-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249166 (US9453048, 7) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NCc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C66H82N10O7/c1-40(67-6)59(77)73-55(64(82)75-38-48-19-9-8-18-47(48)35-56(75)62(80)71-53-24-14-20-44-16-10-12-22-51(44)53)34-42-28-32-49(33-29-42)69-37-43-26-30-46(31-27-43)61(79)70-50-36-57(63(81)72-54-25-15-21-45-17-11-13-23-52(45)54)76(39-50)65(83)58(66(3,4)5)74-60(78)41(2)68-7/h8-13,16-19,22-23,26-33,40-41,50,53-58,67-69H,14-15,20-21,24-25,34-39H2,1-7H3,(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,78)/t40-,41-,50?,53+,54?,55-,56?,57-,58+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249160 (US9453048, 1) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(cc2)C(=O)N[C@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCc2ccccc12 |r| Show InChI InChI=1S/C66H81N9O8/c1-40(67-6)59(76)72-55(64(81)74-37-48-19-9-8-18-47(48)35-56(74)62(79)70-53-24-14-20-44-16-10-12-22-51(44)53)34-42-28-32-50(33-29-42)83-39-43-26-30-46(31-27-43)61(78)69-49-36-57(63(80)71-54-25-15-21-45-17-11-13-23-52(45)54)75(38-49)65(82)58(66(3,4)5)73-60(77)41(2)68-7/h8-13,16-19,22-23,26-33,40-41,49,53-58,67-68H,14-15,20-21,24-25,34-39H2,1-7H3,(H,69,78)(H,70,79)(H,71,80)(H,72,76)(H,73,77)/t40-,41-,49-,53?,54?,55-,56-,57-,58+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.11	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249172 (US9453048, 14) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc(CN(NC(=O)[C@H](C)NC)C(=O)C3CCC[C@@H]3C(=O)NC3CCCc4ccccc34)cc2)cc1)C(C)(C)C |r| Show InChI InChI=1S/C61H79N9O8/c1-37(62-6)54(71)67-53(61(3,4)5)60(77)69-35-44(33-52(69)58(75)66-51-24-13-18-42-16-9-11-20-47(42)51)64-56(73)43-29-25-40(26-30-43)36-78-45-31-27-39(28-32-45)34-70(68-55(72)38(2)63-7)59(76)49-22-14-21-48(49)57(74)65-50-23-12-17-41-15-8-10-19-46(41)50/h8-11,15-16,19-20,25-32,37-38,44,48-53,62-63H,12-14,17-18,21-24,33-36H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t37-,38-,44-,48-,49?,50?,51+,52?,53+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.14	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249165 (US9453048, 6) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(Oc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C65H79N9O8/c1-39(66-6)58(75)71-54(63(80)73-37-46-19-9-8-18-45(46)35-55(73)61(78)69-52-24-14-20-42-16-10-12-22-50(42)52)34-41-26-30-48(31-27-41)82-49-32-28-44(29-33-49)60(77)68-47-36-56(62(79)70-53-25-15-21-43-17-11-13-23-51(43)53)74(38-47)64(81)57(65(3,4)5)72-59(76)40(2)67-7/h8-13,16-19,22-23,26-33,39-40,47,52-57,66-67H,14-15,20-21,24-25,34-38H2,1-7H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t39-,40-,47?,52+,53?,54-,55?,56-,57+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.19	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249178 (US9453048, 20) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(\C=C\c2ccc(cc2)C(=O)NC2CC(N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C67H81N9O7/c1-41(68-6)60(77)73-56(65(82)75-39-50-19-9-8-18-49(50)37-57(75)63(80)71-54-24-14-20-46-16-10-12-22-52(46)54)36-45-30-28-43(29-31-45)26-27-44-32-34-48(35-33-44)62(79)70-51-38-58(64(81)72-55-25-15-21-47-17-11-13-23-53(47)55)76(40-51)66(83)59(67(3,4)5)74-61(78)42(2)69-7/h8-13,16-19,22-23,26-35,41-42,51,54-59,68-69H,14-15,20-21,24-25,36-40H2,1-7H3,(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,78)/b27-26+/t41-,42-,51?,54+,55+,56-,57?,58?,59+/m0/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	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249169 (US9453048, 11 | US9453048, 12) Show SMILES CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(cc2)C(=O)N[C@H]2CC(N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(=O)C1CCCC[C@@H]1C(=O)NC1CCCc2ccccc12 |r| Show InChI InChI=1S/C63H82N8O8/c1-38(64-6)57(73)69-53(55(72)49-22-12-13-23-50(49)60(76)67-51-24-14-18-42-16-8-10-20-47(42)51)34-40-28-32-46(33-29-40)79-37-41-26-30-44(31-27-41)59(75)66-45-35-54(61(77)68-52-25-15-19-43-17-9-11-21-48(43)52)71(36-45)62(78)56(63(3,4)5)70-58(74)39(2)65-7/h8-11,16-17,20-21,26-33,38-39,45,49-54,56,64-65H,12-15,18-19,22-25,34-37H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t38-,39-,45-,49?,50-,51?,52+,53?,54?,56+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249164 (US9453048, 5) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)c(F)c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C66H80FN9O8/c1-39(68-6)59(77)73-55(64(82)75-36-46-19-9-8-18-45(46)34-56(75)62(80)71-53-24-14-20-43-16-10-12-22-49(43)53)33-41-26-29-48(30-27-41)84-38-42-28-31-51(52(67)32-42)61(79)70-47-35-57(63(81)72-54-25-15-21-44-17-11-13-23-50(44)54)76(37-47)65(83)58(66(3,4)5)74-60(78)40(2)69-7/h8-13,16-19,22-23,26-32,39-40,47,53-58,68-69H,14-15,20-21,24-25,33-38H2,1-7H3,(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,78)/t39-,40-,47?,53+,54?,55-,56?,57-,58+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.84	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412169 ((3S)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249171 (US9453048, 13 | US9453048, 15) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc(CN(NC(=O)[C@H](C)NC)C(=O)C3CCC[C@H]3C(=O)NC3CCCc4ccccc34)cc2)cc1)C(C)(C)C |r| Show InChI InChI=1S/C61H79N9O8/c1-37(62-6)54(71)67-53(61(3,4)5)60(77)69-35-44(33-52(69)58(75)66-51-24-13-18-42-16-9-11-20-47(42)51)64-56(73)43-29-25-40(26-30-43)36-78-45-31-27-39(28-32-45)34-70(68-55(72)38(2)63-7)59(76)49-22-14-21-48(49)57(74)65-50-23-12-17-41-15-8-10-19-46(41)50/h8-11,15-16,19-20,25-32,37-38,44,48-53,62-63H,12-14,17-18,21-24,33-36H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t37-,38-,44-,48+,49?,50?,51+,52?,53+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249174 (US9453048, 16) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc(CN(NC(=O)[C@H](C)NC)C(=O)[C@H]3CCCC[C@H]3C(=O)NC3CCCc4ccccc34)cc2)cc1)C(C)(C)C |r| Show InChI InChI=1S/C62H81N9O8/c1-38(63-6)55(72)68-54(62(3,4)5)61(78)70-36-45(34-53(70)59(76)67-52-25-15-19-43-17-9-11-21-48(43)52)65-57(74)44-30-26-41(27-31-44)37-79-46-32-28-40(29-33-46)35-71(69-56(73)39(2)64-7)60(77)50-23-13-12-22-49(50)58(75)66-51-24-14-18-42-16-8-10-20-47(42)51/h8-11,16-17,20-21,26-33,38-39,45,49-54,63-64H,12-15,18-19,22-25,34-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45-,49+,50-,51?,52+,53?,54+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.11	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249177 (US9453048, 19) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CCc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCc2ccccc12 |r| Show InChI InChI=1S/C67H83N9O7/c1-41(68-6)60(77)73-56(65(82)75-39-50-19-9-8-18-49(50)37-57(75)63(80)71-54-24-14-20-46-16-10-12-22-52(46)54)36-45-30-28-43(29-31-45)26-27-44-32-34-48(35-33-44)62(79)70-51-38-58(64(81)72-55-25-15-21-47-17-11-13-23-53(47)55)76(40-51)66(83)59(67(3,4)5)74-61(78)42(2)69-7/h8-13,16-19,22-23,28-35,41-42,51,54-59,68-69H,14-15,20-21,24-27,36-40H2,1-7H3,(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,78)/t41-,42-,51?,54?,55?,56-,57-,58-,59+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.21	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249171 (US9453048, 13 | US9453048, 15) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc(CN(NC(=O)[C@H](C)NC)C(=O)C3CCC[C@H]3C(=O)NC3CCCc4ccccc34)cc2)cc1)C(C)(C)C |r| Show InChI InChI=1S/C61H79N9O8/c1-37(62-6)54(71)67-53(61(3,4)5)60(77)69-35-44(33-52(69)58(75)66-51-24-13-18-42-16-9-11-20-47(42)51)64-56(73)43-29-25-40(26-30-43)36-78-45-31-27-39(28-32-45)34-70(68-55(72)38(2)63-7)59(76)49-22-14-21-48(49)57(74)65-50-23-12-17-41-15-8-10-19-46(41)50/h8-11,15-16,19-20,25-32,37-38,44,48-53,62-63H,12-14,17-18,21-24,33-36H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t37-,38-,44-,48+,49?,50?,51+,52?,53+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.43	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249175 (US9453048, 17) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc(CN(NC(=O)[C@H](C)NC)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3CCCc4ccccc34)cc2)cc1)C(C)(C)C |r| Show InChI InChI=1S/C62H81N9O8/c1-38(63-6)55(72)68-54(62(3,4)5)61(78)70-36-45(34-53(70)59(76)67-52-25-15-19-43-17-9-11-21-48(43)52)65-57(74)44-30-26-41(27-31-44)37-79-46-32-28-40(29-33-46)35-71(69-56(73)39(2)64-7)60(77)50-23-13-12-22-49(50)58(75)66-51-24-14-18-42-16-8-10-20-47(42)51/h8-11,16-17,20-21,26-33,38-39,45,49-54,63-64H,12-15,18-19,22-25,34-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45-,49+,50+,51?,52+,53?,54+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.44	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM249176 (US9453048, 18) Show SMILES CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CCc2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)C1CCCc2ccccc12 |r| Show InChI InChI=1S/C68H85N9O7/c1-42(69-6)61(78)73-56(65(82)76-40-51-20-10-9-19-50(51)38-59(76)66(83)75(8)57-26-16-22-48-18-12-14-24-54(48)57)37-46-31-29-44(30-32-46)27-28-45-33-35-49(36-34-45)63(80)71-52-39-58(64(81)72-55-25-15-21-47-17-11-13-23-53(47)55)77(41-52)67(84)60(68(3,4)5)74-62(79)43(2)70-7/h9-14,17-20,23-24,29-36,42-43,52,55-60,69-70H,15-16,21-22,25-28,37-41H2,1-8H3,(H,71,80)(H,72,81)(H,73,78)(H,74,79)/t42-,43-,52?,55?,56-,57?,58-,59-,60+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.68	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company US Patent					Assay Description Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...				US Patent US9453048 (2016) BindingDB Entry DOI: 10.7270/Q2057DV5
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412170 ((3R)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412183 (US10398702, Example 22 | tert-Butyl (2R,5S)-4-[2-[...) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C |r| Show InChI InChI=1S/C57H71F3N10O7/c1-33-27-68(41(25-62-33)29-67-20-21-77-31-34(67)2)30-48(72)70-32-57(7,43-19-14-37(23-46(43)70)22-36-12-16-39(58)17-13-36)55(76)63-26-47(71)64-40-18-15-38-28-69(54(75)51(56(4,5)6)66-52(73)35(3)61-8)50(42(38)24-40)53(74)65-49-44(59)10-9-11-45(49)60/h9-19,23-24,33-35,41,50-51,61-62H,20-22,25-32H2,1-8H3,(H,63,76)(H,64,71)(H,65,74)(H,66,73)/t33-,34-,35+,41-,50+,51-,57-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412173 ((R)-N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412176 (US10398702, Example 15 | tert-Butyl (2R,5S)-4-[2-[...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412181 ((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...) Show SMILES CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C56H69F3N10O8/c1-32-26-67(41(24-61-32)28-66-19-20-77-30-33(66)2)29-48(71)69-31-56(5,43-18-13-37(22-46(43)69)21-36-11-15-39(57)16-12-36)55(75)62-25-47(70)63-40-17-14-38-27-68(54(74)49(35(4)76-7)64-52(72)34(3)60-6)51(42(38)23-40)53(73)65-50-44(58)9-8-10-45(50)59/h8-18,22-23,32-35,41,49,51,60-61H,19-21,24-31H2,1-7H3,(H,62,75)(H,63,70)(H,64,72)(H,65,73)/t32-,33-,34+,35-,41-,49+,51+,56-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412182 (US10398702, Example 21 | tert-Butyl (2R,5S)-4-[2-[...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C57H71F3N10O7/c1-8-33(2)50(65-53(73)36(5)61-7)55(75)69-28-39-15-18-41(24-43(39)52(69)54(74)66-51-45(59)10-9-11-46(51)60)64-48(71)26-63-56(76)57(6)32-70(47-23-38(14-19-44(47)57)22-37-12-16-40(58)17-13-37)49(72)30-68-27-34(3)62-25-42(68)29-67-20-21-77-31-35(67)4/h9-19,23-24,33-36,42,50,52,61-62H,8,20-22,25-32H2,1-7H3,(H,63,76)(H,64,71)(H,65,73)(H,66,74)/t33-,34+,35+,36-,42+,50-,52-,57+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242611 ((2S)-N-(1-((6-bromo-2- methoxynaphthalen-1-yl)meth...) Show SMILES CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(c2ccccc2)C1=O |r| Show InChI InChI=1S/C31H29BrN4O4/c1-19(33-2)29(37)34-28-30(38)35(18-24-23-15-14-21(32)17-20(23)13-16-27(24)40-3)25-11-7-8-12-26(25)36(31(28)39)22-9-5-4-6-10-22/h4-17,19,28,33H,18H2,1-3H3,(H,34,37)/t19-,28?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.99	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM243177 (US10053431, 75c) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C29H28BrN5O5/c1-17(31-2)27(36)33-22-16-35(29(38)26-12-13-32-40-26)24-7-5-4-6-23(24)34(28(22)37)15-21-20-10-9-19(30)14-18(20)8-11-25(21)39-3/h4-14,17,22,31H,15-16H2,1-3H3,(H,33,36)/t17-,22-/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	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM243181 (US10053431, 76d) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(NC(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C34H34BrN5O5/c1-20(36-3)32(42)38-28-19-40(33(43)22-9-13-25(14-10-22)37-21(2)41)30-8-6-5-7-29(30)39(34(28)44)18-27-26-15-12-24(35)17-23(26)11-16-31(27)45-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)(H,38,42)/t20-,28-/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	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (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 UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412165 (N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)c3ccc(NC(=O)C4(C)CN(C(=O)CN5C[C@@H](C)NC[C@@H]5CN5CCOC[C@H]5C)c5cc(Cc6ccc(F)cc6)ccc45)cc3)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C63H73F3N10O8/c1-37-31-74(48(30-68-37)33-73-23-26-84-35-38(73)2)34-54(77)76-36-63(4,50-20-11-41(28-53(50)76)27-40-9-15-45(64)16-10-40)62(82)70-46-17-12-43(13-18-46)59(79)69-47-19-14-44-32-75(57(49(44)29-47)60(80)72-56-51(65)7-6-8-52(56)66)61(81)55(42-21-24-83-25-22-42)71-58(78)39(3)67-5/h6-20,28-29,37-39,42,48,55,57,67-68H,21-27,30-36H2,1-5H3,(H,69,79)(H,70,82)(H,71,78)(H,72,80)/t37-,38-,39+,48-,55+,57+,63?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242641 ((S)-N-((S)-1-((5-bromo-2- methoxynaphthalen-1-yl)m...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O)C#N |r| Show InChI InChI=1S/C34H29BrN6O4/c1-20(38-2)32(42)39-28-19-41(33(43)23-10-7-21(16-36)8-11-23)30-15-22(17-37)9-13-29(30)40(34(28)44)18-26-24-5-4-6-27(35)25(24)12-14-31(26)45-3/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42)/t20-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.11	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242603 ((S)-N-((S)-5-(4-aminobenzoyl)-1-((6- bromo-2-metho...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H31BrClN5O4/c1-18(36-2)30(40)37-26-17-39(31(41)19-4-9-23(35)10-5-19)28-15-22(34)8-12-27(28)38(32(26)42)16-25-24-11-7-21(33)14-20(24)6-13-29(25)43-3/h4-15,18,26,36H,16-17,35H2,1-3H3,(H,37,40)/t18-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.68	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM243119 (US10053431, 89a) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccn2)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)24-8-6-7-15-34-24)27-10-5-4-9-26(27)36(31(25)40)17-23-22-13-12-21(32)16-20(22)11-14-28(23)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242682 ((S)—N—((S)-1-((5-Bromo-2-methoxynaphthal...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O |r| Show InChI InChI=1S/C33H30BrN5O4/c1-20(36-2)31(40)37-27-19-39(32(41)22-13-11-21(17-35)12-14-22)29-10-5-4-9-28(29)38(33(27)42)18-25-23-7-6-8-26(34)24(23)15-16-30(25)43-3/h4-16,20,27,36H,18-19H2,1-3H3,(H,37,40)/t20-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM50441833 (CHEMBL2436334 | US10053431, 75b) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C33H33BrN4O4/c1-20-9-11-22(12-10-20)32(40)38-19-27(36-31(39)21(2)35-3)33(41)37(28-7-5-6-8-29(28)38)18-26-25-15-14-24(34)17-23(25)13-16-30(26)42-4/h5-17,21,27,35H,18-19H2,1-4H3,(H,36,39)/t21-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM50441818 (CHEMBL2436213 | US10053431, 75d) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C31H35BrN4O5/c1-19(33-2)29(37)34-25-18-36(30(38)20-12-14-41-15-13-20)27-7-5-4-6-26(27)35(31(25)39)17-24-23-10-9-22(32)16-21(23)8-11-28(24)40-3/h4-11,16,19-20,25,33H,12-15,17-18H2,1-3H3,(H,34,37)/t19-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM243185 (US10053431, 89d) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(Cl)nc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H31BrClN5O4/c1-19(35-2)31(41)37-25-18-38(30(40)14-20-8-13-29(34)36-16-20)26-6-4-5-7-27(26)39(32(25)42)17-24-23-11-10-22(33)15-21(23)9-12-28(24)43-3/h4-13,15-16,19,25,35H,14,17-18H2,1-3H3,(H,37,41)/t19-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM243188 (US10053431, 90c) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C#N)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C33H30BrN5O4/c1-20(36-2)31(40)37-27-19-39(32(41)23-8-6-7-21(15-23)17-35)29-10-5-4-9-28(29)38(33(27)42)18-26-25-13-12-24(34)16-22(25)11-14-30(26)43-3/h4-16,20,27,36H,18-19H2,1-3H3,(H,37,40)/t20-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM50441832 (CHEMBL2436205 | US10053431, 90d) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C33H33BrN4O6S/c1-20(35-2)31(39)36-27-19-38(32(40)21-9-13-24(14-10-21)45(4,42)43)29-8-6-5-7-28(29)37(33(27)41)18-26-25-15-12-23(34)17-22(25)11-16-30(26)44-3/h5-17,20,27,35H,18-19H2,1-4H3,(H,36,39)/t20-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM50441831 (CHEMBL2436212 | US10053431, 91c) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C31H31BrN4O5/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412163 (N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412178 (US10398702, Example 17 | tert-Butyl N-[(1 S)-2-[[(...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(44(28-65-35)31-69-21-24-80-33-36(69)2)32-51(74)72-34-59(4,46-16-11-39(26-49(46)72)25-38-9-13-42(60)14-10-38)58(78)64-20-17-50(73)66-43-15-12-41-30-71(54(45(41)27-43)56(76)68-53-47(61)7-6-8-48(53)62)57(77)52(40-18-22-79-23-19-40)67-55(75)37(3)63-5/h6-16,26-27,35-37,40,44,52,54,63,65H,17-25,28-34H2,1-5H3,(H,64,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,44-,52+,54+,59-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM412179 (US10398702, Example 18 | tert-Butyl (2R,5S)-4-[2-[...) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F |r| Show InChI InChI=1S/C60H75F3N10O8/c1-36-30-71(45(29-66-36)32-70-22-25-81-34-37(70)2)33-52(75)73-35-60(4,47-18-13-40(27-50(47)73)26-39-11-15-43(61)16-12-39)59(79)65-21-7-10-51(74)67-44-17-14-42-31-72(55(46(42)28-44)57(77)69-54-48(62)8-6-9-49(54)63)58(78)53(41-19-23-80-24-20-41)68-56(76)38(3)64-5/h6,8-9,11-18,27-28,36-38,41,45,53,55,64,66H,7,10,19-26,29-35H2,1-5H3,(H,65,79)(H,67,74)(H,68,76)(H,69,77)/t36-,37-,38+,45-,53+,55+,60-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...				US Patent US10398702 (2019) BindingDB Entry DOI: 10.7270/Q2VH5R67
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM50441834 (CHEMBL2436330 | US10053431, 91a) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H31BrN4O4/c1-20(34-2)30(38)35-26-19-37(31(39)21-9-5-4-6-10-21)28-12-8-7-11-27(28)36(32(26)40)18-25-24-15-14-23(33)17-22(24)13-16-29(25)41-3/h4-17,20,26,34H,18-19H2,1-3H3,(H,35,38)/t20-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM50441816 (CHEMBL2436208 | US10053431, 41) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O |r| Show InChI InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242606 ((S)—N—((S)-5-(4-aminobenzoyl)-1-((6-brom...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H32BrN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39)/t19-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242643 ((S)-N-((S)-1-((6-bromo-2- methoxynaphthalen-1-yl)m...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)C#N |r| Show InChI InChI=1S/C34H29BrN6O4/c1-20(38-2)32(42)39-28-19-41(33(43)23-7-4-21(16-36)5-8-23)30-14-22(17-37)6-12-29(30)40(34(28)44)18-27-26-11-10-25(35)15-24(26)9-13-31(27)45-3/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42)/t20-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.15	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [124-240] (Homo sapiens (Human))	BDBM242595 ((S)-N-((S)-5-(4-acetylbenzoyl)-1-((1-(2- cyanophen...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H33N7O4/c1-23(39-3)35(46)40-30-22-42(36(47)26-18-16-25(17-19-26)24(2)45)33-14-8-9-15-34(33)43(37(30)48)21-29-28-11-5-7-13-32(28)44(41-29)31-12-6-4-10-27(31)20-38/h4-19,23,30,39H,21-22H2,1-3H3,(H,40,46)/t23-,30-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.28	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 US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
					More data for this Ligand-Target Pair

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