Found 13 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)) | BDBM50145771
(ARPFAQK-FAM | CHEMBL441156)Show SMILES C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:20.21,1.1,35.37,wD:24.24,6.5,40.41,49.50,(31.29,11.3,;31.11,12.51,;32.08,13.28,;29.68,13.08,;29.49,14.3,;28.47,12.12,;27.04,12.68,;26.81,14.21,;28.02,15.17,;27.79,16.69,;29,17.65,;28.78,19.17,;27.63,19.62,;29.75,19.93,;25.83,11.73,;24.69,12.18,;26.05,10.2,;27.41,9.48,;27.15,7.97,;25.62,7.75,;24.97,9.13,;23.45,9.4,;22.66,8.46,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;23.4,13.47,;24.39,14.64,;23.87,16.09,;22.36,16.37,;21.36,15.2,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.33,7.87,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.88,8.39,;13.36,9.84,;14.35,11.02,;13.83,12.47,;12.62,12.68,;14.63,13.41,;12.89,7.21,;13.31,6.06,;11.37,7.48,;10.38,6.3,;8.86,6.57,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.84,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.38,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.66,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.66,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.66,6.16,;3.73,5.55,;2.66,7.7,;3.99,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.9,4.85,;12.11,4.64,;10.11,3.92,)| Show InChI InChI=1S/C62H73N13O17/c1-32(63)53(81)71-42(16-9-27-68-62(65)66)59(87)74-28-10-17-45(74)57(85)73-44(29-34-11-4-3-5-12-34)56(84)69-33(2)54(82)70-41(22-23-48(64)78)55(83)72-43(60(88)89)15-6-7-26-67-58(86)52-39(13-8-14-40(52)61(90)92-75-49(79)24-25-50(75)80)51-37-20-18-35(76)30-46(37)91-47-31-36(77)19-21-38(47)51/h3-5,8,11-14,18-21,30-33,41-45,76H,6-7,9-10,15-17,22-29,63H2,1-2H3,(H2,64,78)(H,67,86)(H,69,84)(H,70,82)(H,71,81)(H,72,83)(H,73,85)(H,88,89)(H4,65,66,68)/t32-,33-,41-,42-,43-,44-,45-/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 | 570 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Compound was tested for inhibiotry activity towards XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145770
(6-Amino-2-[(S)-2-((S)-2-{(S)-2-[((R)-{1-[(S)-2-((S...)Show SMILES C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C37H60N12O9/c1-21(39)30(51)46-25(13-8-18-43-37(41)42)35(56)49-19-9-14-28(49)34(55)48-27(20-23-10-4-3-5-11-23)33(54)44-22(2)31(52)45-24(15-16-29(40)50)32(53)47-26(36(57)58)12-6-7-17-38/h3-5,10-11,21-22,24-28H,6-9,12-20,38-39H2,1-2H3,(H2,40,50)(H,44,54)(H,45,52)(H,46,51)(H,47,53)(H,48,55)(H,57,58)(H4,41,42,43)/t21-,22-,24-,25-,26-,27-,28+/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 | 570 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration of compound against XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145768
(AVPIAQKSEK | CHEMBL414396)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)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C47H83N13O15/c1-7-25(4)37(59-44(71)33-15-12-22-60(33)46(73)36(24(2)3)58-38(65)26(5)50)45(72)52-27(6)39(66)53-29(16-18-34(51)62)41(68)54-28(13-8-10-20-48)40(67)57-32(23-61)43(70)55-30(17-19-35(63)64)42(69)56-31(47(74)75)14-9-11-21-49/h24-33,36-37,61H,7-23,48-50H2,1-6H3,(H2,51,62)(H,52,72)(H,53,66)(H,54,68)(H,55,70)(H,56,69)(H,57,67)(H,58,65)(H,59,71)(H,63,64)(H,74,75)/t25-,26-,27-,28-,29-,30-,31-,32-,33+,36-,37-/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 | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration of compound against XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145767
(AVPIAQKSEK-FAM | CHEMBL404788)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)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:4.4,51.51,33.33,19.21,wD:15.16,8.7,57.57,42.42,66.66,28.29,2.2,(35.44,11.61,;35.01,12.77,;33.5,13.04,;32.71,12.09,;32.97,14.48,;33.96,15.67,;35.48,15.4,;35.9,14.24,;36.47,16.57,;36.09,18.05,;37.39,18.86,;38.57,17.88,;38,16.45,;38.8,15.14,;38.22,14.06,;40.34,15.19,;41.15,13.87,;42.69,13.92,;43.28,15,;43.5,12.61,;42.92,11.52,;44.73,12.64,;41.08,16.54,;42.31,16.57,;40.43,17.59,;31.45,14.75,;31.04,15.91,;30.46,13.58,;28.94,13.85,;28.52,15.01,;27.95,12.67,;28.37,11.51,;26.43,12.94,;25.44,11.76,;25.97,10.31,;27.48,10.04,;28.02,8.6,;27.22,7.65,;29.23,8.38,;23.93,12.03,;23.51,13.19,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;21.36,15.2,;22.36,16.38,;21.94,17.53,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.44,7.58,;19.65,7.37,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.89,8.39,;13.36,9.84,;14.36,11.02,;13.83,12.47,;12.62,12.69,;14.63,13.41,;12.89,7.22,;13.31,6.06,;11.37,7.49,;10.38,6.31,;8.86,6.57,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.85,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.39,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.67,6.16,;3.73,5.55,;2.67,7.7,;4,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.9,4.86,;12.11,4.64,;10.11,3.92,)| Show InChI InChI=1S/C72H96N14O23/c1-7-36(4)60(84-67(101)50-18-13-31-85(50)70(104)59(35(2)3)83-61(95)37(5)74)69(103)77-38(6)62(96)78-46(23-25-53(75)90)64(98)79-45(16-8-10-29-73)63(97)82-49(34-87)66(100)80-47(24-28-56(93)94)65(99)81-48(71(105)106)17-9-11-30-76-68(102)58-43(14-12-15-44(58)72(107)109-86-54(91)26-27-55(86)92)57-41-21-19-39(88)32-51(41)108-52-33-40(89)20-22-42(52)57/h12,14-15,19-22,32-33,35-38,45-50,59-60,87-88H,7-11,13,16-18,23-31,34,73-74H2,1-6H3,(H2,75,90)(H,76,102)(H,77,103)(H,78,96)(H,79,98)(H,80,100)(H,81,99)(H,82,97)(H,83,95)(H,84,101)(H,93,94)(H,105,106)/t36-,37-,38-,45-,46-,47-,48-,49-,50-,59-,60-/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 | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Compound was tested for inhibiotry activity towards XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145767
(AVPIAQKSEK-FAM | CHEMBL404788)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)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:4.4,51.51,33.33,19.21,wD:15.16,8.7,57.57,42.42,66.66,28.29,2.2,(35.44,11.61,;35.01,12.77,;33.5,13.04,;32.71,12.09,;32.97,14.48,;33.96,15.67,;35.48,15.4,;35.9,14.24,;36.47,16.57,;36.09,18.05,;37.39,18.86,;38.57,17.88,;38,16.45,;38.8,15.14,;38.22,14.06,;40.34,15.19,;41.15,13.87,;42.69,13.92,;43.28,15,;43.5,12.61,;42.92,11.52,;44.73,12.64,;41.08,16.54,;42.31,16.57,;40.43,17.59,;31.45,14.75,;31.04,15.91,;30.46,13.58,;28.94,13.85,;28.52,15.01,;27.95,12.67,;28.37,11.51,;26.43,12.94,;25.44,11.76,;25.97,10.31,;27.48,10.04,;28.02,8.6,;27.22,7.65,;29.23,8.38,;23.93,12.03,;23.51,13.19,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;21.36,15.2,;22.36,16.38,;21.94,17.53,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.44,7.58,;19.65,7.37,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.89,8.39,;13.36,9.84,;14.36,11.02,;13.83,12.47,;12.62,12.69,;14.63,13.41,;12.89,7.22,;13.31,6.06,;11.37,7.49,;10.38,6.31,;8.86,6.57,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.85,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.39,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.67,6.16,;3.73,5.55,;2.67,7.7,;4,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.9,4.86,;12.11,4.64,;10.11,3.92,)| Show InChI InChI=1S/C72H96N14O23/c1-7-36(4)60(84-67(101)50-18-13-31-85(50)70(104)59(35(2)3)83-61(95)37(5)74)69(103)77-38(6)62(96)78-46(23-25-53(75)90)64(98)79-45(16-8-10-29-73)63(97)82-49(34-87)66(100)80-47(24-28-56(93)94)65(99)81-48(71(105)106)17-9-11-30-76-68(102)58-43(14-12-15-44(58)72(107)109-86-54(91)26-27-55(86)92)57-41-21-19-39(88)32-51(41)108-52-33-40(89)20-22-42(52)57/h12,14-15,19-22,32-33,35-38,45-50,59-60,87-88H,7-11,13,16-18,23-31,34,73-74H2,1-6H3,(H2,75,90)(H,76,102)(H,77,103)(H,78,96)(H,79,98)(H,80,100)(H,81,99)(H,82,97)(H,83,95)(H,84,101)(H,93,94)(H,105,106)/t36-,37-,38-,45-,46-,47-,48-,49-,50-,59-,60-/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 | 2.83E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Compound was tested for inhibiotry activity towards XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145768
(AVPIAQKSEK | CHEMBL414396)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)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C47H83N13O15/c1-7-25(4)37(59-44(71)33-15-12-22-60(33)46(73)36(24(2)3)58-38(65)26(5)50)45(72)52-27(6)39(66)53-29(16-18-34(51)62)41(68)54-28(13-8-10-20-48)40(67)57-32(23-61)43(70)55-30(17-19-35(63)64)42(69)56-31(47(74)75)14-9-11-21-49/h24-33,36-37,61H,7-23,48-50H2,1-6H3,(H2,51,62)(H,52,72)(H,53,66)(H,54,68)(H,55,70)(H,56,69)(H,57,67)(H,58,65)(H,59,71)(H,63,64)(H,74,75)/t25-,26-,27-,28-,29-,30-,31-,32-,33+,36-,37-/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 | 2.83E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration of compound against XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM13158
(2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dio...)Show InChI InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h10-12,18-21H,2-9H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Compound was tested for inhibiotry activity towards XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM13158
(2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dio...)Show InChI InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h10-12,18-21H,2-9H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Inhibitory concentration of compound against XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145772
(ARPFAQK-FAM | CHEMBL384327)Show SMILES C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C(C)CCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:20.21,1.1,35.37,wD:24.24,6.5,40.41,(31.3,11.3,;31.12,12.52,;32.08,13.28,;29.68,13.08,;29.5,14.3,;28.48,12.12,;27.04,12.69,;26.82,14.21,;28.03,15.17,;27.8,16.69,;29.01,17.65,;28.79,19.17,;27.64,19.63,;29.75,19.94,;25.83,11.73,;24.69,12.18,;26.06,10.21,;27.42,9.48,;27.16,7.97,;25.63,7.76,;24.97,9.13,;23.46,9.4,;22.66,8.46,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;21.37,15.2,;22.36,16.37,;23.88,16.1,;24.4,14.65,;23.4,13.47,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.33,7.88,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.89,8.39,;13.36,9.84,;14.36,11.02,;13.83,12.47,;12.62,12.69,;14.63,13.41,;12.89,7.22,;13.31,6.06,;11.37,7.49,;10.38,6.31,;8.86,6.57,;8.44,7.73,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.85,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.39,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.67,6.16,;3.73,5.55,;2.67,7.7,;4,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.91,4.86,;10.12,3.92,;12.12,4.65,)| Show InChI InChI=1S/C63H75N13O17/c1-32(11-8-26-68-59(87)52-40(14-7-15-41(52)62(91)93-76-49(80)24-25-50(76)81)51-38-20-18-36(77)30-46(38)92-47-31-37(78)19-21-39(47)51)53(61(89)90)74-56(84)42(22-23-48(65)79)71-55(83)34(3)70-57(85)44(29-35-12-5-4-6-13-35)73-58(86)45-17-10-28-75(45)60(88)43(72-54(82)33(2)64)16-9-27-69-63(66)67/h4-7,12-15,18-21,30-34,42-45,53,77H,8-11,16-17,22-29,64H2,1-3H3,(H2,65,79)(H,68,87)(H,70,85)(H,71,83)(H,72,82)(H,73,86)(H,74,84)(H,89,90)(H4,66,67,69)/t32?,33-,34-,42-,43-,44-,45-,53?/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 | n/a | 38 | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Dissociation constant towards X-linked inhibitor of apoptosis (XIAP) BIR3 protein was determined |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145768
(AVPIAQKSEK | CHEMBL414396)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)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C47H83N13O15/c1-7-25(4)37(59-44(71)33-15-12-22-60(33)46(73)36(24(2)3)58-38(65)26(5)50)45(72)52-27(6)39(66)53-29(16-18-34(51)62)41(68)54-28(13-8-10-20-48)40(67)57-32(23-61)43(70)55-30(17-19-35(63)64)42(69)56-31(47(74)75)14-9-11-21-49/h24-33,36-37,61H,7-23,48-50H2,1-6H3,(H2,51,62)(H,52,72)(H,53,66)(H,54,68)(H,55,70)(H,56,69)(H,57,67)(H,58,65)(H,59,71)(H,63,64)(H,74,75)/t25-,26-,27-,28-,29-,30-,31-,32-,33+,36-,37-/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 | n/a | 240 | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Dissociation constant for XIAP BIR3 protein |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145767
(AVPIAQKSEK-FAM | CHEMBL404788)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)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:4.4,51.51,33.33,19.21,wD:15.16,8.7,57.57,42.42,66.66,28.29,2.2,(35.44,11.61,;35.01,12.77,;33.5,13.04,;32.71,12.09,;32.97,14.48,;33.96,15.67,;35.48,15.4,;35.9,14.24,;36.47,16.57,;36.09,18.05,;37.39,18.86,;38.57,17.88,;38,16.45,;38.8,15.14,;38.22,14.06,;40.34,15.19,;41.15,13.87,;42.69,13.92,;43.28,15,;43.5,12.61,;42.92,11.52,;44.73,12.64,;41.08,16.54,;42.31,16.57,;40.43,17.59,;31.45,14.75,;31.04,15.91,;30.46,13.58,;28.94,13.85,;28.52,15.01,;27.95,12.67,;28.37,11.51,;26.43,12.94,;25.44,11.76,;25.97,10.31,;27.48,10.04,;28.02,8.6,;27.22,7.65,;29.23,8.38,;23.93,12.03,;23.51,13.19,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;21.36,15.2,;22.36,16.38,;21.94,17.53,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.44,7.58,;19.65,7.37,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.89,8.39,;13.36,9.84,;14.36,11.02,;13.83,12.47,;12.62,12.69,;14.63,13.41,;12.89,7.22,;13.31,6.06,;11.37,7.49,;10.38,6.31,;8.86,6.57,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.85,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.39,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.67,6.16,;3.73,5.55,;2.67,7.7,;4,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.9,4.86,;12.11,4.64,;10.11,3.92,)| Show InChI InChI=1S/C72H96N14O23/c1-7-36(4)60(84-67(101)50-18-13-31-85(50)70(104)59(35(2)3)83-61(95)37(5)74)69(103)77-38(6)62(96)78-46(23-25-53(75)90)64(98)79-45(16-8-10-29-73)63(97)82-49(34-87)66(100)80-47(24-28-56(93)94)65(99)81-48(71(105)106)17-9-11-30-76-68(102)58-43(14-12-15-44(58)72(107)109-86-54(91)26-27-55(86)92)57-41-21-19-39(88)32-51(41)108-52-33-40(89)20-22-42(52)57/h12,14-15,19-22,32-33,35-38,45-50,59-60,87-88H,7-11,13,16-18,23-31,34,73-74H2,1-6H3,(H2,75,90)(H,76,102)(H,77,103)(H,78,96)(H,79,98)(H,80,100)(H,81,99)(H,82,97)(H,83,95)(H,84,101)(H,93,94)(H,105,106)/t36-,37-,38-,45-,46-,47-,48-,49-,50-,59-,60-/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 | n/a | 240 | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Dissociation constant towards X-linked inhibitor of apoptosis (XIAP) BIR3 protein was determined |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145770
(6-Amino-2-[(S)-2-((S)-2-{(S)-2-[((R)-{1-[(S)-2-((S...)Show SMILES C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C37H60N12O9/c1-21(39)30(51)46-25(13-8-18-43-37(41)42)35(56)49-19-9-14-28(49)34(55)48-27(20-23-10-4-3-5-11-23)33(54)44-22(2)31(52)45-24(15-16-29(40)50)32(53)47-26(36(57)58)12-6-7-17-38/h3-5,10-11,21-22,24-28H,6-9,12-20,38-39H2,1-2H3,(H2,40,50)(H,44,54)(H,45,52)(H,46,51)(H,47,53)(H,48,55)(H,57,58)(H4,41,42,43)/t21-,22-,24-,25-,26-,27-,28+/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 | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Dissociation constant for XIAP BIR3 protein using different binding assay |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50145770
(6-Amino-2-[(S)-2-((S)-2-{(S)-2-[((R)-{1-[(S)-2-((S...)Show SMILES C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C37H60N12O9/c1-21(39)30(51)46-25(13-8-18-43-37(41)42)35(56)49-19-9-14-28(49)34(55)48-27(20-23-10-4-3-5-11-23)33(54)44-22(2)31(52)45-24(15-16-29(40)50)32(53)47-26(36(57)58)12-6-7-17-38/h3-5,10-11,21-22,24-28H,6-9,12-20,38-39H2,1-2H3,(H2,40,50)(H,44,54)(H,45,52)(H,46,51)(H,47,53)(H,48,55)(H,57,58)(H4,41,42,43)/t21-,22-,24-,25-,26-,27-,28+/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 | n/a | 38 | n/a | n/a | n/a | n/a | n/a |
University of Michigan Comprehensive Cancer Center
Curated by ChEMBL
| Assay Description
Dissociation constant for XIAP BIR3 protein in FP-based binding assay |
J Med Chem 47: 2430-40 (2004)
Article DOI: 10.1021/jm030420+
BindingDB Entry DOI: 10.7270/Q2Q81DT0 |
More data for this
Ligand-Target Pair | |
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