Found 82 hits with Last Name = 'fraley' and Initial = 'a' 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 |
|---|
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312982
(US9605022, Example 15)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)OC)c3ccc(OCc4cn2nn4)cc3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C#N)C(C)(C)C |r| Show InChI InChI=1S/C80H95N17O12/c1-46(82-9)70(98)88-68(79(3,4)5)76(104)94-34-32-63-66(94)74(102)85-61(39-49-20-24-51-16-12-14-18-54(51)36-49)72(100)84-56(41-81)38-48-22-28-59(29-23-48)108-44-57-42-96(92-90-57)64-33-35-95(77(105)69(80(6,7)8)89-71(99)47(2)83-10)67(64)75(103)86-62(40-50-21-25-52-17-13-15-19-55(52)37-50)73(101)87-65(78(106)107-11)53-26-30-60(31-27-53)109-45-58-43-97(63)93-91-58/h12-31,36-37,42-43,46-47,56,61-69,82-83H,32-35,38-40,44-45H2,1-11H3,(H,84,100)(H,85,102)(H,86,103)(H,87,101)(H,88,98)(H,89,99)/t46-,47-,56-,61-,62-,63+,64+,65-,66?,67-,68+,69+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312990
(US9605022, Example 19)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=O)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312988
(US9605022, Example 17)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=S)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312968
(US9605022, Example 3)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(CCC[C@@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc4cn(CCC[C@@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]12)C(O)=O)nn4)C(O)=O)nn3)C(C)(C)C |r| Show InChI InChI=1S/C72H96N16O14/c1-41(73-9)61(89)79-59(71(3,4)5)67(95)87-31-27-55-57(87)65(93)77-53(35-43-23-25-45-17-11-13-19-47(45)33-43)63(91)75-51(69(97)98)21-15-30-86-38-50(82-84-86)40-102-56-28-32-88(68(96)60(72(6,7)8)80-62(90)42(2)74-10)58(56)66(94)78-54(36-44-24-26-46-18-12-14-20-48(46)34-44)64(92)76-52(70(99)100)22-16-29-85-37-49(39-101-55)81-83-85/h11-14,17-20,23-26,33-34,37-38,41-42,51-60,73-74H,15-16,21-22,27-32,35-36,39-40H2,1-10H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,89)(H,80,90)(H,97,98)(H,99,100)/t41-,42-,51+,52+,53-,54-,55+,56+,57-,58-,59+,60+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312966
(US9605022, Example 1)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-33-31-63-65(93)73(101)83-59(39-49-19-25-51-15-11-13-17-53(51)35-49)71(99)85-61(77(105)106)37-47-23-29-58(30-24-47)110-44-56-42-96(92-90-56)64-32-34-94(76(104)68(80(6,7)8)88-70(98)46(2)82-10)66(64)74(102)84-60(40-50-20-26-52-16-12-14-18-54(52)36-50)72(100)86-62(78(107)108)38-48-21-27-57(28-22-48)109-43-55-41-95(63)91-89-55/h11-30,35-36,41-42,45-46,59-68,81-82H,31-34,37-40,43-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
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 | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312973
(US9605022, Example 8)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NCc2cc(F)c(O)c(F)c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C89H103F2N17O15/c1-49(92-9)78(111)99-76(88(3,4)5)85(118)105-33-31-70-73(105)83(116)96-68(42-54-20-26-57-16-12-14-18-59(57)36-54)82(115)97-69(87(120)121)41-52-23-29-64(30-24-52)123-48-62-46-108(104-102-62)71-32-34-106(86(119)77(89(6,7)8)100-79(112)50(2)93-10)74(71)84(117)98-72(109)43-60(37-53-19-25-56-15-11-13-17-58(56)35-53)80(113)95-67(81(114)94-44-55-38-65(90)75(110)66(91)39-55)40-51-21-27-63(28-22-51)122-47-61-45-107(70)103-101-61/h11-30,35-36,38-39,45-46,49-50,60,67-71,73-74,76-77,92-93,110H,31-34,37,40-44,47-48H2,1-10H3,(H,94,114)(H,95,113)(H,96,116)(H,97,115)(H,99,111)(H,100,112)(H,120,121)(H,98,109,117)/t49-,50-,60+,67-,68-,69-,70+,71+,73-,74-,76+,77+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312981
(US9605022, Example 14)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)c1n[nH]c(=O)o1)C(C)(C)C |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312977
(US9605022, Example 11)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C83H101N17O15S/c1-47(84-9)72(101)90-70(82(3,4)5)79(108)97-35-33-66-68(97)77(106)87-62(41-51-19-25-53-15-11-13-17-55(53)37-51)74(103)86-64(76(105)94-116(112,113)61-31-32-61)39-49-21-27-59(28-22-49)114-45-57-43-100(96-92-57)67-34-36-98(80(109)71(83(6,7)8)91-73(102)48(2)85-10)69(67)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)89-65(81(110)111)40-50-23-29-60(30-24-50)115-46-58-44-99(66)95-93-58/h11-30,37-38,43-44,47-48,61-71,84-85H,31-36,39-42,45-46H2,1-10H3,(H,86,103)(H,87,106)(H,88,107)(H,89,104)(H,90,101)(H,91,102)(H,94,105)(H,110,111)/t47-,48-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312979
(US9605022, Example 13)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NCC[C@@H](O)C[C@@H](O)CC(O)=O)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C89H111N17O18/c1-50(90-9)78(112)97-76(88(3,4)5)85(119)103-35-32-70-74(103)83(117)94-68(42-55-20-26-57-16-12-14-18-59(57)38-55)82(116)95-69(87(121)122)41-53-23-29-66(30-24-53)124-49-62-47-106(102-100-62)71-33-36-104(86(120)77(89(6,7)8)98-79(113)51(2)91-10)75(71)84(118)96-72(109)43-60(39-54-19-25-56-15-11-13-17-58(56)37-54)80(114)93-67(81(115)92-34-31-63(107)44-64(108)45-73(110)111)40-52-21-27-65(28-22-52)123-48-61-46-105(70)101-99-61/h11-30,37-38,46-47,50-51,60,63-64,67-71,74-77,90-91,107-108H,31-36,39-45,48-49H2,1-10H3,(H,92,115)(H,93,114)(H,94,117)(H,95,116)(H,97,112)(H,98,113)(H,110,111)(H,121,122)(H,96,109,118)/t50-,51-,60+,63+,64+,67-,68-,69-,70+,71+,74-,75-,76+,77+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312969
(US9605022, Example 4)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@@H](CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@@H](CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]12)C(O)=O)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C70H92N16O14/c1-39(71-9)59(87)77-57(69(3,4)5)65(93)83-29-25-53-55(83)63(91)75-49(33-41-19-21-43-15-11-13-17-45(43)31-41)61(89)73-27-23-52(68(97)98)86-36-48(80-82-86)38-100-54-26-30-84(66(94)58(70(6,7)8)78-60(88)40(2)72-10)56(54)64(92)76-50(34-42-20-22-44-16-12-14-18-46(44)32-42)62(90)74-28-24-51(67(95)96)85-35-47(37-99-53)79-81-85/h11-22,31-32,35-36,39-40,49-58,71-72H,23-30,33-34,37-38H2,1-10H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t39-,40-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312968
(US9605022, Example 3)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(CCC[C@@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc4cn(CCC[C@@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]12)C(O)=O)nn4)C(O)=O)nn3)C(C)(C)C |r| Show InChI InChI=1S/C72H96N16O14/c1-41(73-9)61(89)79-59(71(3,4)5)67(95)87-31-27-55-57(87)65(93)77-53(35-43-23-25-45-17-11-13-19-47(45)33-43)63(91)75-51(69(97)98)21-15-30-86-38-50(82-84-86)40-102-56-28-32-88(68(96)60(72(6,7)8)80-62(90)42(2)74-10)58(56)66(94)78-54(36-44-24-26-46-18-12-14-20-48(46)34-44)64(92)76-52(70(99)100)22-16-29-85-37-49(39-101-55)81-83-85/h11-14,17-20,23-26,33-34,37-38,41-42,51-60,73-74H,15-16,21-22,27-32,35-36,39-40H2,1-10H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,89)(H,80,90)(H,97,98)(H,99,100)/t41-,42-,51+,52+,53-,54-,55+,56+,57-,58-,59+,60+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312982
(US9605022, Example 15)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)OC)c3ccc(OCc4cn2nn4)cc3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C#N)C(C)(C)C |r| Show InChI InChI=1S/C80H95N17O12/c1-46(82-9)70(98)88-68(79(3,4)5)76(104)94-34-32-63-66(94)74(102)85-61(39-49-20-24-51-16-12-14-18-54(51)36-49)72(100)84-56(41-81)38-48-22-28-59(29-23-48)108-44-57-42-96(92-90-57)64-33-35-95(77(105)69(80(6,7)8)89-71(99)47(2)83-10)67(64)75(103)86-62(40-50-21-25-52-17-13-15-19-55(52)37-50)73(101)87-65(78(106)107-11)53-26-30-60(31-27-53)109-45-58-43-97(63)93-91-58/h12-31,36-37,42-43,46-47,56,61-69,82-83H,32-35,38-40,44-45H2,1-11H3,(H,84,100)(H,85,102)(H,86,103)(H,87,101)(H,88,98)(H,89,99)/t46-,47-,56-,61-,62-,63+,64+,65-,66?,67-,68+,69+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312990
(US9605022, Example 19)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=O)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312987
(US9605022, Example 16)Show SMILES COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(COc3ccc(C[C@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n4cc(COc5ccc1cc5)nn4)C#N)cc3)nn2 |r| Show InChI InChI=1S/C90H111N17O16/c1-52(102(15)85(117)122-89(9,10)11)76(108)96-74(87(3,4)5)82(114)104-40-38-69-72(104)80(112)93-67(45-55-26-30-57-22-18-20-24-60(57)42-55)78(110)92-62(47-91)44-54-28-34-65(35-29-54)120-50-63-48-106(100-98-63)70-39-41-105(83(115)75(88(6,7)8)97-77(109)53(2)103(16)86(118)123-90(12,13)14)73(70)81(113)94-68(46-56-27-31-58-23-19-21-25-61(58)43-56)79(111)95-71(84(116)119-17)59-32-36-66(37-33-59)121-51-64-49-107(69)101-99-64/h18-37,42-43,48-49,52-53,62,67-75H,38-41,44-46,50-51H2,1-17H3,(H,92,110)(H,93,112)(H,94,113)(H,95,111)(H,96,108)(H,97,109)/t52-,53-,62-,67-,68-,69+,70+,71-,72?,73-,74+,75+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312989
(US9605022, Example 18)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=S)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312971
(US9605022, Example 6)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)OC)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C |r| Show InChI InChI=1S/C84H103N17O15S/c1-48(85-9)73(102)91-71(83(3,4)5)80(109)98-36-34-67-69(98)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)87-65(77(106)95-117(112,113)62-32-33-62)40-50-22-28-60(29-23-50)115-46-58-44-101(97-93-58)68-35-37-99(81(110)72(84(6,7)8)92-74(103)49(2)86-10)70(68)79(108)89-64(43-53-21-27-55-17-13-15-19-57(55)39-53)76(105)90-66(82(111)114-11)41-51-24-30-61(31-25-51)116-47-59-45-100(67)96-94-59/h12-31,38-39,44-45,48-49,62-72,85-86H,32-37,40-43,46-47H2,1-11H3,(H,87,104)(H,88,107)(H,89,108)(H,90,105)(H,91,102)(H,92,103)(H,95,106)/t48-,49-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312975
(US9605022, Example 9)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NCc2cc(F)c(O)c(F)c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(=O)OC)C(C)(C)C |r| Show InChI InChI=1S/C90H105F2N17O15/c1-50(93-9)79(112)100-77(89(3,4)5)86(119)106-34-32-71-74(106)84(117)97-69(43-55-21-27-58-17-13-15-19-60(58)37-55)83(116)98-70(88(121)122-11)42-53-24-30-65(31-25-53)124-49-63-47-109(105-103-63)72-33-35-107(87(120)78(90(6,7)8)101-80(113)51(2)94-10)75(72)85(118)99-73(110)44-61(38-54-20-26-57-16-12-14-18-59(57)36-54)81(114)96-68(82(115)95-45-56-39-66(91)76(111)67(92)40-56)41-52-22-28-64(29-23-52)123-48-62-46-108(71)104-102-62/h12-31,36-37,39-40,46-47,50-51,61,68-72,74-75,77-78,93-94,111H,32-35,38,41-45,48-49H2,1-11H3,(H,95,115)(H,96,114)(H,97,117)(H,98,116)(H,100,112)(H,101,113)(H,99,110,118)/t50-,51-,61+,68-,69-,70-,71+,72+,74-,75-,77+,78+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312991
(US9605022, Example 20)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=O)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312988
(US9605022, Example 17)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=S)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312987
(US9605022, Example 16)Show SMILES COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(COc3ccc(C[C@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n4cc(COc5ccc1cc5)nn4)C#N)cc3)nn2 |r| Show InChI InChI=1S/C90H111N17O16/c1-52(102(15)85(117)122-89(9,10)11)76(108)96-74(87(3,4)5)82(114)104-40-38-69-72(104)80(112)93-67(45-55-26-30-57-22-18-20-24-60(57)42-55)78(110)92-62(47-91)44-54-28-34-65(35-29-54)120-50-63-48-106(100-98-63)70-39-41-105(83(115)75(88(6,7)8)97-77(109)53(2)103(16)86(118)123-90(12,13)14)73(70)81(113)94-68(46-56-27-31-58-23-19-21-25-61(58)43-56)79(111)95-71(84(116)119-17)59-32-36-66(37-33-59)121-51-64-49-107(69)101-99-64/h18-37,42-43,48-49,52-53,62,67-75H,38-41,44-46,50-51H2,1-17H3,(H,92,110)(H,93,112)(H,94,113)(H,95,111)(H,96,108)(H,97,109)/t52-,53-,62-,67-,68-,69+,70+,71-,72?,73-,74+,75+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312966
(US9605022, Example 1)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-33-31-63-65(93)73(101)83-59(39-49-19-25-51-15-11-13-17-53(51)35-49)71(99)85-61(77(105)106)37-47-23-29-58(30-24-47)110-44-56-42-96(92-90-56)64-32-34-94(76(104)68(80(6,7)8)88-70(98)46(2)82-10)66(64)74(102)84-60(40-50-20-26-52-16-12-14-18-54(52)36-50)72(100)86-62(78(107)108)38-48-21-27-57(28-22-48)109-43-55-41-95(63)91-89-55/h11-30,35-36,41-42,45-46,59-68,81-82H,31-34,37-40,43-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312967
(US9605022, Example 2)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(CC[C@@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc4cn(CC[C@@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]12)C(O)=O)nn4)C(O)=O)nn3)C(C)(C)C |r| Show InChI InChI=1S/C70H92N16O14/c1-39(71-9)59(87)77-57(69(3,4)5)65(93)85-29-25-53-55(85)63(91)75-51(33-41-19-21-43-15-11-13-17-45(43)31-41)61(89)73-49(67(95)96)23-28-84-36-48(80-82-84)38-100-54-26-30-86(66(94)58(70(6,7)8)78-60(88)40(2)72-10)56(54)64(92)76-52(34-42-20-22-44-16-12-14-18-46(44)32-42)62(90)74-50(68(97)98)24-27-83-35-47(37-99-53)79-81-83/h11-22,31-32,35-36,39-40,49-58,71-72H,23-30,33-34,37-38H2,1-10H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t39-,40-,49+,50+,51-,52-,53+,54+,55-,56-,57+,58+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312978
(US9605022, Example 12)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C83H101N17O15S/c1-47(84-9)72(101)90-70(82(3,4)5)79(108)97-35-33-66-68(97)77(106)87-62(41-51-19-25-53-15-11-13-17-55(53)37-51)74(103)86-64(76(105)94-116(112,113)61-31-32-61)39-49-21-27-59(28-22-49)114-45-57-43-100(96-92-57)67-34-36-98(80(109)71(83(6,7)8)91-73(102)48(2)85-10)69(67)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)89-65(81(110)111)40-50-23-29-60(30-24-50)115-46-58-44-99(66)95-93-58/h11-30,37-38,43-44,47-48,61-71,84-85H,31-36,39-42,45-46H2,1-10H3,(H,86,103)(H,87,106)(H,88,107)(H,89,104)(H,90,101)(H,91,102)(H,94,105)(H,110,111)/t47-,48-,62+,63-,64-,65-,66+,67+,68-,69-,70+,71+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312972
(US9605022, Example 7)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)OC)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C81H98N14O13/c1-47(82-9)72(97)86-70(80(3,4)5)76(101)92-34-32-65-68(92)62(39-52-21-27-54-17-13-15-19-56(54)37-52)75(100)84-63(78(103)104)40-49-22-28-60(29-23-49)108-46-59-44-95(91-89-59)66-33-35-93(77(102)71(81(6,7)8)87-73(98)48(2)83-10)69(66)67(96)42-57(38-51-20-26-53-16-12-14-18-55(53)36-51)74(99)85-64(79(105)106-11)41-50-24-30-61(31-25-50)107-45-58-43-94(65)90-88-58/h12-31,36-37,43-44,47-48,57,62-66,68-71,82-83H,32-35,38-42,45-46H2,1-11H3,(H,84,100)(H,85,99)(H,86,97)(H,87,98)(H,103,104)/t47-,48-,57+,62+,63-,64-,65+,66+,68+,69-,70+,71+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078358
(CHEMBL3414723)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=O)CCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312970
(US9605022, Example 5)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@@H](CCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@@H](CCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]12)C(=O)NS(C)(=O)=O)C(=O)NS(C)(=O)=O)C(C)(C)C |r| Show InChI InChI=1S/C74H102N18O16S2/c1-43(75-9)63(93)81-61(73(3,4)5)71(101)89-33-29-57-59(89)69(99)79-53(37-45-25-27-47-19-13-15-21-49(47)35-45)65(95)77-31-17-23-56(68(98)86-110(12,105)106)92-40-52(84-88-92)42-108-58-30-34-90(72(102)62(74(6,7)8)82-64(94)44(2)76-10)60(58)70(100)80-54(38-46-26-28-48-20-14-16-22-50(48)36-46)66(96)78-32-18-24-55(67(97)85-109(11,103)104)91-39-51(41-107-57)83-87-91/h13-16,19-22,25-28,35-36,39-40,43-44,53-62,75-76H,17-18,23-24,29-34,37-38,41-42H2,1-12H3,(H,77,95)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,94)(H,85,97)(H,86,98)/t43-,44-,53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312981
(US9605022, Example 14)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)c1n[nH]c(=O)o1)C(C)(C)C |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312973
(US9605022, Example 8)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NCc2cc(F)c(O)c(F)c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C89H103F2N17O15/c1-49(92-9)78(111)99-76(88(3,4)5)85(118)105-33-31-70-73(105)83(116)96-68(42-54-20-26-57-16-12-14-18-59(57)36-54)82(115)97-69(87(120)121)41-52-23-29-64(30-24-52)123-48-62-46-108(104-102-62)71-32-34-106(86(119)77(89(6,7)8)100-79(112)50(2)93-10)74(71)84(117)98-72(109)43-60(37-53-19-25-56-15-11-13-17-58(56)35-53)80(113)95-67(81(114)94-44-55-38-65(90)75(110)66(91)39-55)40-51-21-27-63(28-22-51)122-47-61-45-107(70)103-101-61/h11-30,35-36,38-39,45-46,49-50,60,67-71,73-74,76-77,92-93,110H,31-34,37,40-44,47-48H2,1-10H3,(H,94,114)(H,95,113)(H,96,116)(H,97,115)(H,99,111)(H,100,112)(H,120,121)(H,98,109,117)/t49-,50-,60+,67-,68-,69-,70+,71+,73-,74-,76+,77+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312991
(US9605022, Example 20)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nc(=O)o[nH]2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 10.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312977
(US9605022, Example 11)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C83H101N17O15S/c1-47(84-9)72(101)90-70(82(3,4)5)79(108)97-35-33-66-68(97)77(106)87-62(41-51-19-25-53-15-11-13-17-55(53)37-51)74(103)86-64(76(105)94-116(112,113)61-31-32-61)39-49-21-27-59(28-22-49)114-45-57-43-100(96-92-57)67-34-36-98(80(109)71(83(6,7)8)91-73(102)48(2)85-10)69(67)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)89-65(81(110)111)40-50-23-29-60(30-24-50)115-46-58-44-99(66)95-93-58/h11-30,37-38,43-44,47-48,61-71,84-85H,31-36,39-42,45-46H2,1-10H3,(H,86,103)(H,87,106)(H,88,107)(H,89,104)(H,90,101)(H,91,102)(H,94,105)(H,110,111)/t47-,48-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 10.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312978
(US9605022, Example 12)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C83H101N17O15S/c1-47(84-9)72(101)90-70(82(3,4)5)79(108)97-35-33-66-68(97)77(106)87-62(41-51-19-25-53-15-11-13-17-55(53)37-51)74(103)86-64(76(105)94-116(112,113)61-31-32-61)39-49-21-27-59(28-22-49)114-45-57-43-100(96-92-57)67-34-36-98(80(109)71(83(6,7)8)91-73(102)48(2)85-10)69(67)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)89-65(81(110)111)40-50-23-29-60(30-24-50)115-46-58-44-99(66)95-93-58/h11-30,37-38,43-44,47-48,61-71,84-85H,31-36,39-42,45-46H2,1-10H3,(H,86,103)(H,87,106)(H,88,107)(H,89,104)(H,90,101)(H,91,102)(H,94,105)(H,110,111)/t47-,48-,62+,63-,64-,65-,66+,67+,68-,69-,70+,71+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078357
(CHEMBL3414724)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C70H88N16O14/c1-39(2)59(77-61(87)41(5)71-7)67(93)83-35-49-31-57(83)65(91)73-53(27-43-15-11-9-12-16-43)63(89)75-55(69(95)96)29-45-21-25-52(26-22-45)100-38-48-34-86(82-80-48)50-32-58(84(36-50)68(94)60(40(3)4)78-62(88)42(6)72-8)66(92)74-54(28-44-17-13-10-14-18-44)64(90)76-56(70(97)98)30-46-19-23-51(24-20-46)99-37-47-33-85(49)81-79-47/h9-26,33-34,39-42,49-50,53-60,71-72H,27-32,35-38H2,1-8H3,(H,73,91)(H,74,92)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t41-,42-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312979
(US9605022, Example 13)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NCC[C@@H](O)C[C@@H](O)CC(O)=O)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C89H111N17O18/c1-50(90-9)78(112)97-76(88(3,4)5)85(119)103-35-32-70-74(103)83(117)94-68(42-55-20-26-57-16-12-14-18-59(57)38-55)82(116)95-69(87(121)122)41-53-23-29-66(30-24-53)124-49-62-47-106(102-100-62)71-33-36-104(86(120)77(89(6,7)8)98-79(113)51(2)91-10)75(71)84(118)96-72(109)43-60(39-54-19-25-56-15-11-13-17-58(56)37-54)80(114)93-67(81(115)92-34-31-63(107)44-64(108)45-73(110)111)40-52-21-27-65(28-22-52)123-48-61-46-105(70)101-99-61/h11-30,37-38,46-47,50-51,60,63-64,67-71,74-77,90-91,107-108H,31-36,39-45,48-49H2,1-10H3,(H,92,115)(H,93,114)(H,94,117)(H,95,116)(H,97,112)(H,98,113)(H,110,111)(H,121,122)(H,96,109,118)/t50-,51-,60+,63+,64+,67-,68-,69-,70+,71+,74-,75-,76+,77+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 12.8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312975
(US9605022, Example 9)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)NC(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NCc2cc(F)c(O)c(F)c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(=O)OC)C(C)(C)C |r| Show InChI InChI=1S/C90H105F2N17O15/c1-50(93-9)79(112)100-77(89(3,4)5)86(119)106-34-32-71-74(106)84(117)97-69(43-55-21-27-58-17-13-15-19-60(58)37-55)83(116)98-70(88(121)122-11)42-53-24-30-65(31-25-53)124-49-63-47-109(105-103-63)72-33-35-107(87(120)78(90(6,7)8)101-80(113)51(2)94-10)75(72)85(118)99-73(110)44-61(38-54-20-26-57-16-12-14-18-59(57)36-54)81(114)96-68(82(115)95-45-56-39-66(91)76(111)67(92)40-56)41-52-22-28-64(29-23-52)123-48-62-46-108(71)104-102-62/h12-31,36-37,39-40,46-47,50-51,61,68-72,74-75,77-78,93-94,111H,32-35,38,41-45,48-49H2,1-11H3,(H,95,115)(H,96,114)(H,97,117)(H,98,116)(H,100,112)(H,101,113)(H,99,110,118)/t50-,51-,61+,68-,69-,70-,71+,72+,74-,75-,77+,78+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13.9 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312971
(US9605022, Example 6)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)OC)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C |r| Show InChI InChI=1S/C84H103N17O15S/c1-48(85-9)73(102)91-71(83(3,4)5)80(109)98-36-34-67-69(98)78(107)88-63(42-52-20-26-54-16-12-14-18-56(54)38-52)75(104)87-65(77(106)95-117(112,113)62-32-33-62)40-50-22-28-60(29-23-50)115-46-58-44-101(97-93-58)68-35-37-99(81(110)72(84(6,7)8)92-74(103)49(2)86-10)70(68)79(108)89-64(43-53-21-27-55-17-13-15-19-57(55)39-53)76(105)90-66(82(111)114-11)41-51-24-30-61(31-25-51)116-47-59-45-100(67)96-94-59/h12-31,38-39,44-45,48-49,62-72,85-86H,32-37,40-43,46-47H2,1-11H3,(H,87,104)(H,88,107)(H,89,108)(H,90,105)(H,91,102)(H,92,103)(H,95,106)/t48-,49-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 14.6 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312967
(US9605022, Example 2)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(CC[C@@H](NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]4[C@@H](CCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc4cn(CC[C@@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]12)C(O)=O)nn4)C(O)=O)nn3)C(C)(C)C |r| Show InChI InChI=1S/C70H92N16O14/c1-39(71-9)59(87)77-57(69(3,4)5)65(93)85-29-25-53-55(85)63(91)75-51(33-41-19-21-43-15-11-13-17-45(43)31-41)61(89)73-49(67(95)96)23-28-84-36-48(80-82-84)38-100-54-26-30-86(66(94)58(70(6,7)8)78-60(88)40(2)72-10)56(54)64(92)76-52(34-42-20-22-44-16-12-14-18-46(44)32-42)62(90)74-50(68(97)98)24-27-83-35-47(37-99-53)79-81-83/h11-22,31-32,35-36,39-40,49-58,71-72H,23-30,33-34,37-38H2,1-10H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t39-,40-,49+,50+,51-,52-,53+,54+,55-,56-,57+,58+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 16.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312976
(US9605022, Example 10)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)c2ccccn2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C85H100N18O15S/c1-49(86-9)74(104)93-72(84(3,4)5)81(111)100-37-34-67-70(100)79(109)90-63(43-53-22-28-55-17-11-13-19-57(55)39-53)76(106)89-65(78(108)97-119(115,116)69-21-15-16-36-88-69)41-51-24-30-61(31-25-51)117-47-59-45-103(99-95-59)68-35-38-101(82(112)73(85(6,7)8)94-75(105)50(2)87-10)71(68)80(110)91-64(44-54-23-29-56-18-12-14-20-58(56)40-54)77(107)92-66(83(113)114)42-52-26-32-62(33-27-52)118-48-60-46-102(67)98-96-60/h11-33,36,39-40,45-46,49-50,63-68,70-73,86-87H,34-35,37-38,41-44,47-48H2,1-10H3,(H,89,106)(H,90,109)(H,91,110)(H,92,107)(H,93,104)(H,94,105)(H,97,108)(H,113,114)/t49-,50-,63-,64-,65-,66-,67+,68+,70-,71-,72+,73+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 16.9 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR2-3 (125-356, C... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078356
(CHEMBL3414725)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-55-35-65(91)73(99)81-61(33-51-19-13-17-49-15-9-11-21-59(49)51)71(97)83-63(77(103)104)31-47-25-29-58(30-26-47)108-42-54-38-94(90-88-54)56-36-66(92(40-56)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-52-20-14-18-50-16-10-12-22-60(50)52)72(98)84-64(78(105)106)32-48-23-27-57(28-24-48)107-41-53-37-93(55)89-87-53/h9-30,37-38,43-46,55-56,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078355
(CHEMBL3414726)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-57-35-65(91)73(99)81-61(33-49-17-23-51-13-9-11-15-53(51)29-49)71(97)83-63(77(103)104)31-47-21-27-60(28-22-47)108-42-56-38-94(90-88-56)58-36-66(92(40-58)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-50-18-24-52-14-10-12-16-54(52)30-50)72(98)84-64(78(105)106)32-48-19-25-59(26-20-48)107-41-55-37-93(57)89-87-55/h9-30,37-38,43-46,57-58,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078356
(CHEMBL3414725)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-55-35-65(91)73(99)81-61(33-51-19-13-17-49-15-9-11-21-59(49)51)71(97)83-63(77(103)104)31-47-25-29-58(30-26-47)108-42-54-38-94(90-88-54)56-36-66(92(40-56)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-52-20-14-18-50-16-10-12-22-60(50)52)72(98)84-64(78(105)106)32-48-23-27-57(28-24-48)107-41-53-37-93(55)89-87-53/h9-30,37-38,43-46,55-56,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM312972
(US9605022, Example 7)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@@H]3CCN([C@@H]3C(=O)C[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)OC)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(O)=O)C(C)(C)C |r| Show InChI InChI=1S/C81H98N14O13/c1-47(82-9)72(97)86-70(80(3,4)5)76(101)92-34-32-65-68(92)62(39-52-21-27-54-17-13-15-19-56(54)37-52)75(100)84-63(78(103)104)40-49-22-28-60(29-23-49)108-46-59-44-95(91-89-59)66-33-35-93(77(102)71(81(6,7)8)87-73(98)48(2)83-10)69(66)67(96)42-57(38-51-20-26-53-16-12-14-18-55(53)36-51)74(99)85-64(79(105)106-11)41-50-24-30-61(31-25-50)107-45-58-43-94(65)90-88-58/h12-31,36-37,43-44,47-48,57,62-66,68-71,82-83H,32-35,38-42,45-46H2,1-11H3,(H,84,100)(H,85,99)(H,86,97)(H,87,98)(H,103,104)/t47-,48-,57+,62+,63-,64-,65+,66+,68+,69-,70+,71+/m0/s1 | PDB
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Reactome pathway
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corporation
US Patent
| Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of His-BIR3 (241-356, XIA... |
US Patent US9605022 (2017)
BindingDB Entry DOI: 10.7270/Q2959KMN |
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Ligand-Target Pair | |
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