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Compile Data Set for Download or QSAR

Found 450 hits Enz. Inhib. hit(s) with Target = 'Caspase-8'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Caspase-8


(Homo sapiens (human))
BDBM50273926
PNG
(1-(4-Fluorobenzyl)-5-(pyrrolidine-1-sulfonyl)isati...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H17FN2O4S/c20-14-5-3-13(4-6-14)12-22-17-8-7-15(11-16(17)18(23)19(22)24)27(25,26)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273338
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)nn1
Show InChI InChI=1S/C24H22F3N5O5S/c25-7-9-30-12-16(28-29-30)13-31-21-5-4-18(11-19(21)23(33)24(31)34)38(35,36)32-8-1-2-17(32)14-37-22-6-3-15(26)10-20(22)27/h3-6,10-12,17H,1-2,7-9,13-14H2/t17-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273337
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1
Show InChI InChI=1S/C24H24FN5O5S/c25-10-12-28-14-17(26-27-28)15-29-22-9-8-20(13-21(22)23(31)24(29)32)36(33,34)30-11-4-5-18(30)16-35-19-6-2-1-3-7-19/h1-3,6-9,13-14,18H,4-5,10-12,15-16H2/t18-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273992
PNG
((S)-1-(2-Propynyl)-5-(2-(2,4-difluorophenoxymethyl...)
Show SMILES Fc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(CC#C)C(=O)C(=O)c3c2)c(F)c1
Show InChI InChI=1S/C22H18F2N2O5S/c1-2-9-25-19-7-6-16(12-17(19)21(27)22(25)28)32(29,30)26-10-3-4-15(26)13-31-20-8-5-14(23)11-18(20)24/h1,5-8,11-12,15H,3-4,9-10,13H2/t15-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273991
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(pyrimidin-4-yloxymeth...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccncn2)cc1
Show InChI InChI=1S/C24H21FN4O5S/c25-17-5-3-16(4-6-17)13-28-21-8-7-19(12-20(21)23(30)24(28)31)35(32,33)29-11-1-2-18(29)14-34-22-9-10-26-15-27-22/h3-10,12,15,18H,1-2,11,13-14H2/t18-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273990
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC2CCOCC2)cc1
Show InChI InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273989
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3,5-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cc(F)cc(F)c2)cc1
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-24-8-7-22(13-23(24)25(32)26(30)33)37(34,35)31-9-1-2-20(31)15-36-21-11-18(28)10-19(29)12-21/h3-8,10-13,20H,1-2,9,14-15H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273929
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(2,4-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-23-9-8-20(13-21(23)25(32)26(30)33)37(34,35)31-11-1-2-19(31)15-36-24-10-7-18(28)12-22(24)29/h3-10,12-13,19H,1-2,11,14-15H2/t19-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50200305
PNG
((S)-1-(4-iodobenzyl)-5-(2-phenoxymethyl-pyrrolidin...)
Show SMILES Ic1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C26H23IN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10331
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-pyrrolid...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C26H23FN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273339
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-((1-(2-fluoroethyl)-1H...)
Show SMILES FCCn1cc(COC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(Cc4ccc(F)cc4)C(=O)C(=O)c3c2)nn1
Show InChI InChI=1S/C25H25F2N5O5S/c26-9-11-30-14-19(28-29-30)15-37-16-20-2-1-10-32(20)38(35,36)21-7-8-23-22(12-21)24(33)25(34)31(23)13-17-3-5-18(27)6-4-17/h3-8,12,14,20H,1-2,9-11,13,15-16H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273927
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(4-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-5-3-17(4-6-18)15-29-24-12-11-22(14-23(24)25(31)26(29)32)36(33,34)30-13-1-2-20(30)16-35-21-9-7-19(28)8-10-21/h3-12,14,20H,1-2,13,15-16H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50273928
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccc(F)c2)cc1
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-8-6-17(7-9-18)15-29-24-11-10-22(14-23(24)25(31)26(29)32)36(33,34)30-12-2-4-20(30)16-35-21-5-1-3-19(28)13-21/h1,3,5-11,13-14,20H,2,4,12,15-16H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50022802
PNG
(CHEMBL429546 | Cys-Gly-Arg-Val-Tyr-Arg-Pro-Cys-Trp...)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N1)C(O)=O
Show InChI InChI=1S/C60H88N18O15S2/c1-30(2)47-56(90)74-41(24-32-15-17-34(79)18-16-32)52(86)72-40(13-8-22-67-60(64)65)57(91)78-23-9-14-44(78)55(89)75-43(29-95-94-28-36(61)49(83)69-27-45(80)70-38(50(84)76-47)12-7-21-66-59(62)63)54(88)73-42(25-33-26-68-37-11-6-5-10-35(33)37)53(87)71-39(19-20-46(81)82)51(85)77-48(31(3)4)58(92)93/h5-6,10-11,15-18,26,30-31,36,38-44,47-48,68,79H,7-9,12-14,19-25,27-29,61H2,1-4H3,(H,69,83)(H,70,80)(H,71,87)(H,72,86)(H,73,88)(H,74,90)(H,75,89)(H,76,84)(H,77,85)(H,81,82)(H,92,93)(H4,62,63,66)(H4,64,65,67)/t36-,38+,39-,40-,41+,42-,43+,44+,47-,48-/m1/s1
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n/an/an/an/a 4.00E+6n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Melanosome dispersion (skin darkening) within melanocytes (Alpha-MSH-like activity), measured on tetrapod skin


J Med Chem 31: 949-54 (1988)


Article DOI: 10.1021/jm00400a010
BindingDB Entry DOI: 10.7270/Q2794582
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50022799
PNG
(Ala-Met-Val-Gly-Arg-Cys-Tyr-Arg-Pro-Cys-Trp-Glu-Va...)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(O)=O
Show InChI InChI=1S/C68H102N20O17S3/c1-34(2)53(86-58(96)44(23-27-106-6)79-55(93)36(5)69)64(102)77-31-51(90)78-42(14-9-24-74-67(70)71)56(94)84-48-32-107-108-33-49(62(100)83-47(29-38-30-76-41-13-8-7-12-40(38)41)60(98)80-43(21-22-52(91)92)57(95)87-54(35(3)4)66(104)105)85-63(101)50-16-11-26-88(50)65(103)45(15-10-25-75-68(72)73)81-59(97)46(82-61(48)99)28-37-17-19-39(89)20-18-37/h7-8,12-13,17-20,30,34-36,42-50,53-54,76,89H,9-11,14-16,21-29,31-33,69H2,1-6H3,(H,77,102)(H,78,90)(H,79,93)(H,80,98)(H,81,97)(H,82,99)(H,83,100)(H,84,94)(H,85,101)(H,86,96)(H,87,95)(H,91,92)(H,104,105)(H4,70,71,74)(H4,72,73,75)/t36-,42-,43+,44-,45+,46-,47+,48-,49-,50-,53-,54+/m0/s1
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n/an/an/an/a 2.50E+7n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Melanosome dispersion (skin darkening) within melanocytes (Alpha-MSH-like activity), measured on tetrapod skin


J Med Chem 31: 949-54 (1988)


Article DOI: 10.1021/jm00400a010
BindingDB Entry DOI: 10.7270/Q2794582
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50022801
PNG
(Asp-Thr-Met-Arg-Ala-Met-Cys-Gly-Arg-Val-Tyr-Arg-Pr...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C87H135N27O24S4/c1-42(2)66-81(134)108-58(35-46-21-23-48(116)24-22-46)77(130)106-57(19-13-31-97-87(93)94)83(136)114-32-14-20-62(114)80(133)110-61(79(132)107-59(36-47-38-98-51-16-10-9-15-49(47)51)78(131)104-54(25-26-64(118)119)76(129)112-67(43(3)4)84(137)138)41-142-141-40-60(71(124)99-39-63(117)101-52(75(128)111-66)17-11-29-95-85(89)90)109-74(127)55(27-33-139-7)102-69(122)44(5)100-72(125)53(18-12-30-96-86(91)92)103-73(126)56(28-34-140-8)105-82(135)68(45(6)115)113-70(123)50(88)37-65(120)121/h9-10,15-16,21-24,38,42-45,50,52-62,66-68,98,115-116H,11-14,17-20,25-37,39-41,88H2,1-8H3,(H,99,124)(H,100,125)(H,101,117)(H,102,122)(H,103,126)(H,104,131)(H,105,135)(H,106,130)(H,107,132)(H,108,134)(H,109,127)(H,110,133)(H,111,128)(H,112,129)(H,113,123)(H,118,119)(H,120,121)(H,137,138)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t44-,45+,50-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61-,62-,66-,67-,68-/m0/s1
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n/an/an/an/a 2.50E+7n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Melanosome dispersion (skin darkening) within melanocytes (Alpha-MSH-like activity), measured on tetrapod skin


J Med Chem 31: 949-54 (1988)


Article DOI: 10.1021/jm00400a010
BindingDB Entry DOI: 10.7270/Q2794582
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50022803
PNG
(Asp-Thr-Met-Arg-Ala-Met-Val-Cys-Arg-Val-Tyr-Arg-Pr...)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(O)=O
Show InChI InChI=1S/C90H141N27O24S4/c1-43(2)67-83(136)110-60(37-48-23-25-50(119)26-24-48)78(131)108-59(21-15-33-100-90(96)97)86(139)117-34-16-22-64(117)82(135)111-62(81(134)109-61(38-49-40-101-53-18-12-11-17-51(49)53)79(132)106-56(27-28-65(120)121)76(129)115-69(45(5)6)87(140)141)41-144-145-42-63(80(133)105-55(75(128)113-67)20-14-32-99-89(94)95)112-84(137)68(44(3)4)114-77(130)58(30-36-143-10)103-71(124)46(7)102-73(126)54(19-13-31-98-88(92)93)104-74(127)57(29-35-142-9)107-85(138)70(47(8)118)116-72(125)52(91)39-66(122)123/h11-12,17-18,23-26,40,43-47,52,54-64,67-70,101,118-119H,13-16,19-22,27-39,41-42,91H2,1-10H3,(H,102,126)(H,103,124)(H,104,127)(H,105,133)(H,106,132)(H,107,138)(H,108,131)(H,109,134)(H,110,136)(H,111,135)(H,112,137)(H,113,128)(H,114,130)(H,115,129)(H,116,125)(H,120,121)(H,122,123)(H,140,141)(H4,92,93,98)(H4,94,95,99)(H4,96,97,100)/t46-,47+,52-,54-,55-,56+,57-,58-,59+,60-,61+,62-,63-,64-,67+,68-,69+,70-/m0/s1
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n/an/an/an/a 4.00E+7n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Melanosome dispersion (skin darkening) within melanocytes (Alpha-MSH-like activity), measured on tetrapod skin


J Med Chem 31: 949-54 (1988)


Article DOI: 10.1021/jm00400a010
BindingDB Entry DOI: 10.7270/Q2794582
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50022800
PNG
(Asp-Thr-Met-Arg-Ala-Met-Val-Gly-Arg-Cys-Tyr-Arg-Pr...)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(O)=O
Show InChI InChI=1S/C87H135N27O24S4/c1-42(2)66(111-75(128)56(28-34-140-8)102-69(122)44(5)100-71(124)53(18-12-30-96-86(91)92)103-73(126)55(27-33-139-7)105-82(135)68(45(6)115)113-70(123)50(88)37-65(120)121)81(134)99-39-63(117)101-52(17-11-29-95-85(89)90)72(125)109-60-40-141-142-41-61(79(132)108-59(36-47-38-98-51-16-10-9-15-49(47)51)77(130)104-54(25-26-64(118)119)74(127)112-67(43(3)4)84(137)138)110-80(133)62-20-14-32-114(62)83(136)57(19-13-31-97-87(93)94)106-76(129)58(107-78(60)131)35-46-21-23-48(116)24-22-46/h9-10,15-16,21-24,38,42-45,50,52-62,66-68,98,115-116H,11-14,17-20,25-37,39-41,88H2,1-8H3,(H,99,134)(H,100,124)(H,101,117)(H,102,122)(H,103,126)(H,104,130)(H,105,135)(H,106,129)(H,107,131)(H,108,132)(H,109,125)(H,110,133)(H,111,128)(H,112,127)(H,113,123)(H,118,119)(H,120,121)(H,137,138)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t44-,45+,50-,52-,53-,54+,55-,56-,57+,58-,59+,60-,61-,62-,66-,67+,68-/m0/s1
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n/an/an/an/a 1.00E+9n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Melanosome dispersion (skin darkening) within melanocytes (Alpha-MSH-like activity), measured on tetrapod skin


J Med Chem 31: 949-54 (1988)


Article DOI: 10.1021/jm00400a010
BindingDB Entry DOI: 10.7270/Q2794582
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM225
PNG
((S)-5-5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-thi...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O
Show InChI InChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
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50 -41.7n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM220
PNG
(5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1)C=O
Show InChI InChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1
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150 -38.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM226
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
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330 -37.0n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50116260
PNG
((R)-2-({(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@H](C=O)C(O)=O
Show InChI InChI=1S/C25H32N4O7/c1-5-13(2)20(28(4)14(3)31)23(33)26-17-10-9-15-7-6-8-16-11-19(29(21(15)16)24(17)34)22(32)27-18(12-30)25(35)36/h6-8,12-13,17-20H,5,9-11H2,1-4H3,(H,26,33)(H,27,32)(H,35,36)/t13-,17-,18+,19-,20-/m0/s1
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350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibition against Caspase-8


Bioorg Med Chem Lett 12: 2197-200 (2002)


Article DOI: 10.1016/s0960-894x(02)00363-3
BindingDB Entry DOI: 10.7270/Q2WH2P9X
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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540n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 8


J Med Chem 49: 7636-45 (2006)


Article DOI: 10.1021/jm060385h
BindingDB Entry DOI: 10.7270/Q2319VJT
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM227
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)sc1C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
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710 -35.1n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM222
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1
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810 -34.8n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM221
PNG
(5-{[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O
Show InChI InChI=1S/C18H17N3O9S/c22-9-12(5-16(24)25)21-17(26)10-1-2-11(19-7-10)8-20-31(29,30)13-3-4-15(23)14(6-13)18(27)28/h1-4,6-7,9,12,20,23H,5,8H2,(H,21,26)(H,24,25)(H,27,28)/t12-/m0/s1
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880 -34.6n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
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2.70E+3n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM219
PNG
(5-({[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methy...)
Show SMILES CN(Cc1ccc(s1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl)Cc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1
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4.00E+3 -30.8n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM224
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1
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1.90E+4 -26.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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>2.50E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM223
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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2.80E+4 -26.0n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
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3.00E+4n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10298
PNG
(1-benzyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione |...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)N(=O)=O
Show InChI InChI=1S/C15H10N2O4/c18-14-12-8-11(17(20)21)6-7-13(12)16(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2
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3.10E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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4.90E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10309
PNG
(5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole-2...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11-9-7-8(3-4-10(9)13-12(11)16)19(17,18)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,15,16)
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>5.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10316
PNG
((R)-5-{1-[2-(Anilinomethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@@H]1CNc1ccccc1
Show InChI InChI=1S/C19H19N3O4S/c23-18-16-11-15(8-9-17(16)21-19(18)24)27(25,26)22-10-4-7-14(22)12-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,20H,4,7,10,12H2,(H,21,23,24)/t14-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10297
PNG
(1-methyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione |...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)N(=O)=O
Show InChI InChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3
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>5.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10315
PNG
((S)-5-{1-[2-(Anilinomethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1CNc1ccccc1
Show InChI InChI=1S/C19H19N3O4S/c23-18-16-11-15(8-9-17(16)21-19(18)24)27(25,26)22-10-4-7-14(22)12-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,20H,4,7,10,12H2,(H,21,23,24)/t14-/m0/s1
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8.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with...


J Med Chem 44: 2015-26 (2001)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 1.91E+3n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10264
PNG
(2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydro...)
Show SMILES CC(=O)OC(C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c1ccccc1
Show InChI InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)
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n/an/a 425n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10278
PNG
(3-Chloro-N-(1,2,3,4-tetrahydro-1,3,4-trioxoisoquin...)
Show SMILES ClCCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C12H9ClN2O4/c13-4-3-9(16)14-6-1-2-7-8(5-6)10(17)12(19)15-11(7)18/h1-2,5H,3-4H2,(H,14,16)(H,15,18,19)
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n/an/a 575n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10280
PNG
(3-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-y...)
Show SMILES OC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C13H10N2O6/c16-9(3-4-10(17)18)14-6-1-2-7-8(5-6)11(19)13(21)15-12(7)20/h1-2,5H,3-4H2,(H,14,16)(H,17,18)(H,15,20,21)
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n/an/a 1.12E+3n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10284
PNG
(4-Oxo-4-piperidin-1-yl-N-(1,3,4-trioxo-1,2,3,4-tet...)
Show SMILES O=C(CCC(=O)N1CCCCC1)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C18H19N3O5/c22-14(6-7-15(23)21-8-2-1-3-9-21)19-11-4-5-12-13(10-11)16(24)18(26)20-17(12)25/h4-5,10H,1-3,6-9H2,(H,19,22)(H,20,25,26)
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n/an/a 288n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10287
PNG
(Isoquinoline-1,3,4-trione 13f | N-(2-Methoxy-pheny...)
Show SMILES COc1ccccc1NC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C20H17N3O6/c1-29-15-5-3-2-4-14(15)22-17(25)9-8-16(24)21-11-6-7-12-13(10-11)18(26)20(28)23-19(12)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
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n/an/a 835n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10295
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 2.47E+4n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10217
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(furan-2-yl...)
Show SMILES O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H14N2O4S/c20-16(18-8-11-4-3-7-21-11)12-10-24-17(19-12)15-9-22-13-5-1-2-6-14(13)23-15/h1-7,10,15H,8-9H2,(H,18,20)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
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n/an/a 6.00E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10219
PNG
(BI-9B11 | Burnham Institute Compound 5 | [2-(2,3-d...)
Show SMILES O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
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n/an/a 6.20E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
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