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Compile Data Set for Download or QSAR

Found 616 hits Enz. Inhib. hit(s) with Target = 'Caspase-7'   
Target
(Institution)
LigandTarget
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-7


(Homo sapiens (human))
BDBM10652
PNG
((3S)-3-[(2S)-2-[(4S)-4-[(3S)-3-acetamido-3-formami...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21-,26-/m0/s1
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n/an/a 0.00800n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160960
PNG
((S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propi...)
Show SMILES CC[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(O)=O)NC(C)=O)c1=O
Show InChI InChI=1S/C27H32N4O9S/c1-3-21(26(39)30-19(12-23(34)35)22(33)15-41-14-17-8-5-4-6-9-17)31-11-7-10-18(27(31)40)29-25(38)20(13-24(36)37)28-16(2)32/h4-11,19-21H,3,12-15H2,1-2H3,(H,28,32)(H,29,38)(H,30,39)(H,34,35)(H,36,37)/t19-,20-,21-/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160974
PNG
(CHEMBL366927 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p+1
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n/an/a 0.0130n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160987
PNG
((S)-3-(2-{5-tert-Butyl-3-[(4-methyl-furazan-3-ylme...)
Show SMILES CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C28H46N8O6/c1-8-10-11-12-35(7)17-29-15-22(37)19(13-24(38)39)31-26(40)21(9-2)36-16-23(28(4,5)6)32-25(27(36)41)30-14-20-18(3)33-42-34-20/h16,19,21,29H,8-15,17H2,1-7H3,(H,30,32)(H,31,40)(H,38,39)/t19-,21?/m0/s1
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n/an/a 0.0360n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160989
PNG
((S)-3-(2-{5-tert-Butyl-3-[(4-methyl-furazan-3-ylme...)
Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C29H48N8O6/c1-8-10-11-12-13-36(7)18-30-16-23(38)20(14-25(39)40)32-27(41)22(9-2)37-17-24(29(4,5)6)33-26(28(37)42)31-15-21-19(3)34-43-35-21/h17,20,22,30H,8-16,18H2,1-7H3,(H,31,33)(H,32,41)(H,39,40)/t20-,22?/m0/s1
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n/an/a 0.0420n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160959
PNG
((S)-5-{[(Hexyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)C
Show InChI InChI=1S/C28H46N8O6/c1-7-9-10-11-12-35(6)17-29-15-24(37)20(13-25(38)39)32-27(40)23(8-2)36-16-22(18(3)4)31-26(28(36)41)30-14-21-19(5)33-42-34-21/h16,18,20,23,29H,7-15,17H2,1-6H3,(H,30,31)(H,32,40)(H,38,39)/t20-,23?/m0/s1
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n/an/a 0.0650n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160954
PNG
((S)-5-[(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-ami...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C27H34N8O6/c1-3-22(35-11-9-29-25(27(35)40)30-13-21-17(2)32-41-33-21)26(39)31-20(12-24(37)38)23(36)14-28-16-34-10-8-18-6-4-5-7-19(18)15-34/h4-7,9,11,20,22,28H,3,8,10,12-16H2,1-2H3,(H,29,30)(H,31,39)(H,37,38)/t20-,22?/m0/s1
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n/an/a 0.0830n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160969
PNG
((S)-3-(2-{5-(1-Ethyl-1-methyl-propyl)-3-[(4-methyl...)
Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(CC)CC
Show InChI InChI=1S/C31H52N8O6/c1-8-12-13-14-15-38(7)20-32-18-25(40)22(16-27(41)42)34-29(43)24(9-2)39-19-26(31(6,10-3)11-4)35-28(30(39)44)33-17-23-21(5)36-45-37-23/h19,22,24,32H,8-18,20H2,1-7H3,(H,33,35)(H,34,43)(H,41,42)/t22-,24?/m0/s1
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n/an/a 0.0870n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160957
PNG
(CHEMBL179503 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C27H43N7O6/c1-8-10-11-12-33(7)15-21(35)18(13-23(36)37)29-25(38)20(9-2)34-16-22(27(4,5)6)30-24(26(34)39)28-14-19-17(3)31-40-32-19/h16,18,20H,8-15H2,1-7H3,(H,28,30)(H,29,38)(H,36,37)/p+1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160970
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCCCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C27H44N8O6/c1-5-7-8-9-10-11-13-34(4)18-28-17-23(36)20(15-24(37)38)31-26(39)22(6-2)35-14-12-29-25(27(35)40)30-16-21-19(3)32-41-33-21/h12,14,20,22,28H,5-11,13,15-18H2,1-4H3,(H,29,30)(H,31,39)(H,37,38)/t20-,22?/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160981
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C24H38N8O6/c1-5-7-8-10-31(4)15-25-14-20(33)17(12-21(34)35)28-23(36)19(6-2)32-11-9-26-22(24(32)37)27-13-18-16(3)29-38-30-18/h9,11,17,19,25H,5-8,10,12-15H2,1-4H3,(H,26,27)(H,28,36)(H,34,35)/t17-,19?/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160961
PNG
((S)-5-Benzylsulfanyl-3-{(S)-2-[2-(5-methanesulfony...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C27H34N2O8S2/c1-17(2)26(29-24(31)13-19-12-20(39(4,35)36)10-11-23(19)37-3)27(34)28-21(14-25(32)33)22(30)16-38-15-18-8-6-5-7-9-18/h5-12,17,21,26H,13-16H2,1-4H3,(H,28,34)(H,29,31)(H,32,33)/t21-,26-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160946
PNG
((S)-3-(2-{5-tert-Butyl-3-[(4-methyl-furazan-3-ylme...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCCCC1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C27H42N8O6/c1-6-20(25(39)30-18(12-23(37)38)21(36)14-28-16-34-10-8-7-9-11-34)35-15-22(27(3,4)5)31-24(26(35)40)29-13-19-17(2)32-41-33-19/h15,18,20,28H,6-14,16H2,1-5H3,(H,29,31)(H,30,39)(H,37,38)/t18-,20?/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160977
PNG
((S)-5-[(1,3-Dihydro-isoindol-2-ylmethyl)-amino]-3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C26H32N8O6/c1-3-21(34-9-8-28-24(26(34)39)29-11-20-16(2)31-40-32-20)25(38)30-19(10-23(36)37)22(35)12-27-15-33-13-17-6-4-5-7-18(17)14-33/h4-9,19,21,27H,3,10-15H2,1-2H3,(H,28,29)(H,30,38)(H,36,37)/t19-,21?/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160971
PNG
((S)-5-{[(Butyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C23H36N8O6/c1-5-7-9-30(4)14-24-13-19(32)16(11-20(33)34)27-22(35)18(6-2)31-10-8-25-21(23(31)36)26-12-17-15(3)28-37-29-17/h8,10,16,18,24H,5-7,9,11-14H2,1-4H3,(H,25,26)(H,27,35)(H,33,34)/t16-,18?/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160950
PNG
((S)-5-{[(Hexyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C25H40N8O6/c1-5-7-8-9-11-32(4)16-26-15-21(34)18(13-22(35)36)29-24(37)20(6-2)33-12-10-27-23(25(33)38)28-14-19-17(3)30-39-31-19/h10,12,18,20,26H,5-9,11,13-16H2,1-4H3,(H,27,28)(H,29,37)(H,35,36)/t18-,20?/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160976
PNG
((3S)-3-(2-(5-tert-butyl-3-((4-methyl-1,2,5-oxadiaz...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C29H38N6O6/c1-6-22(27(39)31-20(15-25(37)38)23(36)14-10-13-19-11-8-7-9-12-19)35-17-24(29(3,4)5)32-26(28(35)40)30-16-21-18(2)33-41-34-21/h7-9,11-12,17,20,22H,6,10,13-16H2,1-5H3,(H,30,32)(H,31,39)(H,37,38)/t20-,22?/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160985
PNG
((S)-5-[(7-Aza-bicyclo[2.2.1]hept-7-ylmethyl)-amino...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C24H34N8O6/c1-3-19(31-9-8-26-22(24(31)37)27-11-18-14(2)29-38-30-18)23(36)28-17(10-21(34)35)20(33)12-25-13-32-15-4-5-16(32)7-6-15/h8-9,15-17,19,25H,3-7,10-13H2,1-2H3,(H,26,27)(H,28,36)(H,34,35)/t15?,16?,17-,19?/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160967
PNG
((S)-5-(Dimethylaminomethyl-amino)-3-(2-{3-[(4-meth...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C20H30N8O6/c1-5-15(19(32)24-13(8-17(30)31)16(29)10-21-11-27(3)4)28-7-6-22-18(20(28)33)23-9-14-12(2)25-34-26-14/h6-7,13,15,21H,5,8-11H2,1-4H3,(H,22,23)(H,24,32)(H,30,31)/t13-,15?/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160991
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C22H34N8O6/c1-5-8-29(4)13-23-12-18(31)15(10-19(32)33)26-21(34)17(6-2)30-9-7-24-20(22(30)35)25-11-16-14(3)27-36-28-16/h7,9,15,17,23H,5-6,8,10-13H2,1-4H3,(H,24,25)(H,26,34)(H,32,33)/t15-,17?/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160956
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCCC1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C22H32N8O6/c1-3-17(30-9-6-24-20(22(30)35)25-11-16-14(2)27-36-28-16)21(34)26-15(10-19(32)33)18(31)12-23-13-29-7-4-5-8-29/h6,9,15,17,23H,3-5,7-8,10-13H2,1-2H3,(H,24,25)(H,26,34)(H,32,33)/t15-,17?/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160955
PNG
((S)-3-(2-{5-tert-Butyl-3-[(4-methyl-furazan-3-ylme...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(C)=O)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C21H30N6O6/c1-7-15(19(31)23-13(12(3)28)8-17(29)30)27-10-16(21(4,5)6)24-18(20(27)32)22-9-14-11(2)25-33-26-14/h10,13,15H,7-9H2,1-6H3,(H,22,24)(H,23,31)(H,29,30)/t13-,15?/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160973
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(thiazol...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O
Show InChI InChI=1S/C24H27N5O5S2/c1-2-19(29-9-8-26-22(24(29)34)27-12-17-11-25-15-36-17)23(33)28-18(10-21(31)32)20(30)14-35-13-16-6-4-3-5-7-16/h3-9,11,15,18-19H,2,10,12-14H2,1H3,(H,26,27)(H,28,33)(H,31,32)/t18-,19?/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160944
PNG
((S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C21H32N8O6/c1-5-16(20(33)25-14(9-18(31)32)17(30)11-22-12-28(4)6-2)29-8-7-23-19(21(29)34)24-10-15-13(3)26-35-27-15/h7-8,14,16,22H,5-6,9-12H2,1-4H3,(H,23,24)(H,25,33)(H,31,32)/t14-,16?/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160979
PNG
((S)-3-(2-{5-tert-Butyl-3-[(4-methyl-furazan-3-ylme...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCOCC1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C26H40N8O7/c1-6-19(24(38)29-17(11-22(36)37)20(35)13-27-15-33-7-9-40-10-8-33)34-14-21(26(3,4)5)30-23(25(34)39)28-12-18-16(2)31-41-32-18/h14,17,19,27H,6-13,15H2,1-5H3,(H,28,30)(H,29,38)(H,36,37)/t17-,19?/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50258696
PNG
((S)-1-[4-(Allyloxy)benzyl]-5-[1-(2-methoxymethylpy...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC=C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C24H26N2O6S/c1-3-13-32-19-8-6-17(7-9-19)15-25-22-11-10-20(14-21(22)23(27)24(25)28)33(29,30)26-12-4-5-18(26)16-31-2/h3,6-11,14,18H,1,4-5,12-13,15-16H2,2H3/t18-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160962
PNG
((S)-3-(2-{5-Ethyl-3-[(4-methyl-furazan-3-ylmethyl)...)
Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(CC)nc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C27H44N8O6/c1-6-9-10-11-12-34(5)17-28-15-23(36)20(13-24(37)38)31-26(39)22(8-3)35-16-19(7-2)30-25(27(35)40)29-14-21-18(4)32-41-33-21/h16,20,22,28H,6-15,17H2,1-5H3,(H,29,30)(H,31,39)(H,37,38)/t20-,22?/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160947
PNG
((S)-5-Benzylsulfanyl-3-(2-{3-[(4-methyl-furazan-3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C24H28N6O6S/c1-3-19(30-10-9-25-22(24(30)35)26-12-18-15(2)28-36-29-18)23(34)27-17(11-21(32)33)20(31)14-37-13-16-7-5-4-6-8-16/h4-10,17,19H,3,11-14H2,1-2H3,(H,25,26)(H,27,34)(H,32,33)/t17-,19?/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160943
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C25H25N7O7/c1-3-18(32-10-9-26-22(25(32)37)27-12-17-14(2)30-39-31-17)23(36)29-16(11-20(33)34)21(35)24-28-13-19(38-24)15-7-5-4-6-8-15/h4-10,13,16,18H,3,11-12H2,1-2H3,(H,26,27)(H,29,36)(H,33,34)/t16-,18?/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160949
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(thiophe...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O
Show InChI InChI=1S/C25H28N4O5S2/c1-2-20(29-11-10-26-23(25(29)34)27-14-18-9-6-12-36-18)24(33)28-19(13-22(31)32)21(30)16-35-15-17-7-4-3-5-8-17/h3-12,19-20H,2,13-16H2,1H3,(H,26,27)(H,28,33)(H,31,32)/t19-,20?/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160951
PNG
((S)-5-[(4-Benzyl-piperidin-1-ylmethyl)-amino]-3-(2...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCC(Cc2ccccc2)CC1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C30H40N8O6/c1-3-25(38-14-11-32-28(30(38)43)33-17-24-20(2)35-44-36-24)29(42)34-23(16-27(40)41)26(39)18-31-19-37-12-9-22(10-13-37)15-21-7-5-4-6-8-21/h4-8,11,14,22-23,25,31H,3,9-10,12-13,15-19H2,1-2H3,(H,32,33)(H,34,42)(H,40,41)/t23-,25?/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50434076
PNG
(CHEMBL2381343)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CC[C@H](F)CO)C(=O)C(=O)c2c1
Show InChI InChI=1S/C18H23FN2O6S/c1-27-11-13-3-2-7-21(13)28(25,26)14-4-5-16-15(9-14)17(23)18(24)20(16)8-6-12(19)10-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3/t12-,13-/m0/s1
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n/an/a 0.951n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160965
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C=O)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C16H20N6O6/c1-3-12(15(26)19-10(8-23)6-13(24)25)22-5-4-17-14(16(22)27)18-7-11-9(2)20-28-21-11/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)(H,19,26)(H,24,25)/t10-,12?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160964
PNG
((S)-3-(2-{3-[(4-Methyl-furazan-3-ylmethyl)-amino]-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C25H31N7O6/c1-4-20(32-11-10-26-23(25(32)37)28-13-19-16(3)30-38-31-19)24(36)29-18(12-22(34)35)21(33)14-27-15(2)17-8-6-5-7-9-17/h5-11,15,18,20,27H,4,12-14H2,1-3H3,(H,26,28)(H,29,36)(H,34,35)/t15-,18-,20?/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160978
PNG
((S)-5-{[(Ethoxymethyl-methyl-amino)-methyl]-amino}...)
Show SMILES CCOCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C22H34N8O7/c1-5-17(30-8-7-24-20(22(30)35)25-10-16-14(3)27-37-28-16)21(34)26-15(9-19(32)33)18(31)11-23-12-29(4)13-36-6-2/h7-8,15,17,23H,5-6,9-13H2,1-4H3,(H,24,25)(H,26,34)(H,32,33)/t15-,17?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160948
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(thiazol...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nccs2)c1=O
Show InChI InChI=1S/C24H27N5O5S2/c1-2-18(29-10-8-26-22(24(29)34)27-13-20-25-9-11-36-20)23(33)28-17(12-21(31)32)19(30)15-35-14-16-6-4-3-5-7-16/h3-11,17-18H,2,12-15H2,1H3,(H,26,27)(H,28,33)(H,31,32)/t17-,18?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50200306
PNG
((S)-1-(4-iodobenzyl)-5-[1-(2-methoxymethylpyrrolid...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(I)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C21H21IN2O5S/c1-29-13-16-3-2-10-24(16)30(27,28)17-8-9-19-18(11-17)20(25)21(26)23(19)12-14-4-6-15(22)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3/t16-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 7


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50258379
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(cc3)C3CO3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C23H24N2O6S/c1-30-13-17-3-2-10-25(17)32(28,29)18-8-9-20-19(11-18)22(26)23(27)24(20)12-15-4-6-16(7-5-15)21-14-31-21/h4-9,11,17,21H,2-3,10,12-14H2,1H3/t17-,21?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50258381
PNG
((S)-5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCC4CO4)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C24H26N2O7S/c1-31-13-17-3-2-10-26(17)34(29,30)20-8-9-22-21(11-20)23(27)24(28)25(22)12-16-4-6-18(7-5-16)32-14-19-15-33-19/h4-9,11,17,19H,2-3,10,12-15H2,1H3/t17-,19?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160986
PNG
((S)-5-Benzylsulfanyl-3-{2-[3-(2-methyl-benzothiazo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O
Show InChI InChI=1S/C28H29N5O5S2/c1-3-22(27(37)32-20(14-25(35)36)23(34)16-39-15-18-7-5-4-6-8-18)33-12-11-29-26(28(33)38)31-19-9-10-24-21(13-19)30-17(2)40-24/h4-13,20,22H,3,14-16H2,1-2H3,(H,29,31)(H,32,37)(H,35,36)/t20-,22?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160972
PNG
((S)-5-Benzylsulfanyl-3-(2-{3-[(3-methyl-isoxazol-5...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cc(C)no2)c1=O
Show InChI InChI=1S/C25H29N5O6S/c1-3-20(30-10-9-26-23(25(30)35)27-13-18-11-16(2)29-36-18)24(34)28-19(12-22(32)33)21(31)15-37-14-17-7-5-4-6-8-17/h4-11,19-20H,3,12-15H2,1-2H3,(H,26,27)(H,28,34)(H,32,33)/t19-,20?/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160983
PNG
((S)-5-Benzylsulfanyl-3-(2-{3-[3-(3-methyl-[1,2,4]o...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O
Show InChI InChI=1S/C26H32N6O6S/c1-3-20(32-13-12-28-24(26(32)37)27-11-7-10-22-29-17(2)31-38-22)25(36)30-19(14-23(34)35)21(33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20H,3,7,10-11,14-16H2,1-2H3,(H,27,28)(H,30,36)(H,34,35)/t19-,20?/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 7 by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 2.95n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160952
PNG
((S)-5-(Diethylaminomethyl-amino)-3-(2-{3-[(4-methy...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(CC)CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C22H34N8O6/c1-5-17(30-9-8-24-20(22(30)35)25-11-16-14(4)27-36-28-16)21(34)26-15(10-19(32)33)18(31)12-23-13-29(6-2)7-3/h8-9,15,17,23H,5-7,10-13H2,1-4H3,(H,24,25)(H,26,34)(H,32,33)/t15-,17?/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50031602
PNG
(CHEMBL3359194)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(Br)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1/C18H23BrN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/s2
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n/an/a 3.30n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160982
PNG
((S)-5-Benzylsulfanyl-3-(2-{3-[(2,3-dihydro-benzo[1...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O
Show InChI InChI=1S/C29H32N4O7S/c1-2-22(28(37)32-21(14-26(35)36)23(34)18-41-17-19-8-4-3-5-9-19)33-13-12-30-27(29(33)38)31-15-20-16-39-24-10-6-7-11-25(24)40-20/h3-13,20-22H,2,14-18H2,1H3,(H,30,31)(H,32,37)(H,35,36)/t20?,21-,22?/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50340543
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)nn1
Show InChI InChI=1S/C23H23FN6O5S/c24-7-10-28-13-16(26-27-28)14-29-21-6-5-19(11-20(21)22(31)23(29)32)36(33,34)30-9-2-3-17(30)15-35-18-4-1-8-25-12-18/h1,4-6,8,11-13,17H,2-3,7,9-10,14-15H2/t17-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 7 by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50200303
PNG
((S)-1-(4-methoxybenzyl)-5-[1-(2-methoxymethylpyrro...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OC)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C22H24N2O6S/c1-29-14-16-4-3-11-24(16)31(27,28)18-9-10-20-19(12-18)21(25)22(26)23(20)13-15-5-7-17(30-2)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 7


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50160945
PNG
((S)-5-Benzylsulfanyl-3-(2-{3-[(3-methyl-[1,2,4]oxa...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nc(C)no2)c1=O
Show InChI InChI=1S/C24H28N6O6S/c1-3-18(30-10-9-25-22(24(30)35)26-12-20-27-15(2)29-36-20)23(34)28-17(11-21(32)33)19(31)14-37-13-16-7-5-4-6-8-16/h4-10,17-18H,3,11-14H2,1-2H3,(H,25,26)(H,28,34)(H,32,33)/t17-,18?/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
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