Found 4 hits of Enzyme Inhibition Constant Data 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 |
|---|
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM17341
((2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C41H71N11O14/c1-7-21(4)32(51-38(62)28-12-10-18-52(28)40(64)31(20(2)3)50-33(57)22(5)43)39(63)45-23(6)34(58)46-25(13-15-29(44)54)36(60)47-24(11-8-9-17-42)35(59)49-27(19-53)37(61)48-26(41(65)66)14-16-30(55)56/h20-28,31-32,53H,7-19,42-43H2,1-6H3,(H2,44,54)(H,45,63)(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,50,57)(H,51,62)(H,55,56)(H,65,66)/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Humboldt-Universit£t zu Berlin
Curated by ChEMBL
| Assay Description
Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay |
Bioorg Med Chem Lett 21: 4993-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.027
BindingDB Entry DOI: 10.7270/Q2NK3FG5 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50361465
(CHEMBL1938611)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c1nc(N)[nH]c2=O)C(=O)Cn1cnc2c(N)ncnc12)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc12)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O |r| Show InChI InChI=1S/C99H137N47O28S/c1-5-56(2)80(128-91(165)60-7-6-19-146(60)94(168)59(50-175)124-90(164)58(4)100)92(166)115-18-30-173-31-32-174-49-72(155)114-17-29-134(75(158)44-141-22-10-63(103)127-98(141)171)37-67(150)108-11-23-132(73(156)42-139-20-8-61(101)125-96(139)169)35-65(148)110-13-25-135(76(159)45-142-34-57(3)89(163)131-99(142)172)38-68(151)112-15-27-137(78(161)47-144-54-122-82-85(106)118-52-120-87(82)144)39-69(152)109-12-24-133(74(157)43-140-21-9-62(102)126-97(140)170)36-66(149)111-14-26-136(77(160)46-143-53-121-81-84(105)117-51-119-86(81)143)40-70(153)113-16-28-138(41-71(154)116-33-64(104)147)79(162)48-145-55-123-83-88(145)129-95(107)130-93(83)167/h8-10,20-22,34,51-56,58-60,80,175H,5-7,11-19,23-33,35-50,100H2,1-4H3,(H2,104,147)(H,108,150)(H,109,152)(H,110,148)(H,111,149)(H,112,151)(H,113,153)(H,114,155)(H,115,166)(H,116,154)(H,124,164)(H,128,165)(H2,101,125,169)(H2,102,126,170)(H2,103,127,171)(H2,105,117,119)(H2,106,118,120)(H,131,163,172)(H3,107,129,130,167)/t56-,58-,59-,60-,80-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 560 | n/a | n/a | n/a | n/a | n/a | n/a |
Humboldt-Universit£t zu Berlin
Curated by ChEMBL
| Assay Description
Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay |
Bioorg Med Chem Lett 21: 4993-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.027
BindingDB Entry DOI: 10.7270/Q2NK3FG5 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50361466
(CHEMBL1938613)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(O)=O |r| Show InChI InChI=1S/C17H30N4O5S/c1-4-9(2)13(17(25)26)20-15(23)12-6-5-7-21(12)16(24)11(8-27)19-14(22)10(3)18/h9-13,27H,4-8,18H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t9-,10-,11-,12-,13-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 650 | n/a | n/a | n/a | n/a | n/a | n/a |
Humboldt-Universit£t zu Berlin
Curated by ChEMBL
| Assay Description
Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay |
Bioorg Med Chem Lett 21: 4993-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.027
BindingDB Entry DOI: 10.7270/Q2NK3FG5 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50361464
(CHEMBL1938610)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c1nc(N)[nH]c2=O)C(=O)Cn1cnc2c(N)ncnc12)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc12)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O |r| Show InChI InChI=1S/C107H151N51O29S/c1-6-58(2)85(140-99(180)65-11-9-25-158(65)102(183)64(52-188)136-95(176)60(4)109)100(181)133-61(5)96(177)134-63(12-13-69(113)159)98(179)135-62(10-7-8-17-108)97(178)124-24-35-150(80(170)47-153-28-16-68(112)139-106(153)186)43-76(166)119-19-30-145(79(169)46-152-27-15-67(111)138-105(152)185)38-71(161)120-20-31-146(81(171)48-154-37-59(3)94(175)143-107(154)187)40-73(163)122-22-33-148(83(173)50-156-56-131-87-90(116)127-54-129-92(87)156)41-74(164)118-18-29-144(78(168)45-151-26-14-66(110)137-104(151)184)39-72(162)121-21-32-147(82(172)49-155-55-130-86-89(115)126-53-128-91(86)155)42-75(165)123-23-34-149(44-77(167)125-36-70(114)160)84(174)51-157-57-132-88-93(157)141-103(117)142-101(88)182/h14-16,26-28,37,53-58,60-65,85,188H,6-13,17-25,29-36,38-52,108-109H2,1-5H3,(H2,113,159)(H2,114,160)(H,118,164)(H,119,166)(H,120,161)(H,121,162)(H,122,163)(H,123,165)(H,124,178)(H,125,167)(H,133,181)(H,134,177)(H,135,179)(H,136,176)(H,140,180)(H2,110,137,184)(H2,111,138,185)(H2,112,139,186)(H2,115,126,128)(H2,116,127,129)(H,143,175,187)(H3,117,141,142,182)/t58-,60-,61-,62-,63-,64-,65-,85-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Humboldt-Universit£t zu Berlin
Curated by ChEMBL
| Assay Description
Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay |
Bioorg Med Chem Lett 21: 4993-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.027
BindingDB Entry DOI: 10.7270/Q2NK3FG5 |
More data for this
Ligand-Target Pair | |
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