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Compile Data Set for Download or QSAR

Found 516 hits Enz. Inhib. hit(s) with Target = 'Caspase-9' AND taxid = 9606   
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-9


(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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PubMed
120 -40.2n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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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850 -35.2n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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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1.10E+3 -34.6n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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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1.20E+3 -34.4n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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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5.00E+3 -30.8n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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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7.20E+3 -29.8n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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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1.20E+4 -28.6n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(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+4>-25.0n/an/an/an/an/a6.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50140543
PNG
(3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylam...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CF
Show InChI InChI=1S/C18H23FN2O6/c1-11(2)16(17(25)20-13(8-15(23)24)14(22)9-19)21-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t13?,16-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Maxim Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against the Caspase-9 enzyme


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50223100
PNG
(2-(2-((S)-2-(benzyloxycarbonyl)-3-methylbutanamido...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(O)=O)C(=O)CF
Show InChI InChI=1S/C24H26FN3O7/c1-14(2)19(28-24(34)35-13-15-8-4-3-5-9-15)22(31)26-17-11-7-6-10-16(17)21(30)27-20(23(32)33)18(29)12-25/h3-11,14,19-20H,12-13H2,1-2H3,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t19-,20?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



EpiCept Corporation

Curated by ChEMBL


Assay Description
Inhibition of human caspase 9


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50153668
PNG
(3-[(S)-2-(2,4-Dichloro-benzyloxycarbonylamino)-3-m...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(O)=O)C(=O)CF
Show InChI InChI=1S/C18H21Cl2FN2O6/c1-9(2)16(17(27)22-13(6-15(25)26)14(24)7-21)23-18(28)29-8-10-3-4-11(19)5-12(10)20/h3-5,9,13,16H,6-8H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)/t13?,16-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Maxim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition concentration required against caspase-9


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/a 25.6n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50161452
PNG
(5-Fluoro-3-((S)-3-methyl-2-phenylcarbamoyloxy-buty...)
Show SMILES CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CF
Show InChI InChI=1S/C17H21FN2O6/c1-10(2)15(26-17(25)19-11-6-4-3-5-7-11)16(24)20-12(8-14(22)23)13(21)9-18/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)/t12?,15-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Maxim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against Caspase-9


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM43224
PNG
(1-ethyl-6-methyl-3-[(E)-2-phenylethenyl]pyrimido[5...)
Show SMILES CCn1nc(\C=C\c2ccccc2)nc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C16H15N5O2/c1-3-21-14-13(15(22)20(2)16(23)18-14)17-12(19-21)10-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b10-9+
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n/an/a 51.9n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM51771
PNG
(1,6-dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccn1
Show InChI InChI=1S/C12H10N6O2/c1-17-11(19)8-10(15-12(17)20)18(2)16-9(14-8)7-5-3-4-6-13-7/h3-6H,1-2H3
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n/an/a 145n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-9


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM32061
PNG
(1,8-bis(azanyl)-3,6-dipyrrolidin-1-yl-2,7-naphthyr...)
Show SMILES Nc1nc(cc2c(C#N)c(nc(N)c12)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C17H21N7/c18-10-12-11-9-13(23-5-1-2-6-23)21-15(19)14(11)16(20)22-17(12)24-7-3-4-8-24/h9H,1-8H2,(H2,19,21)(H2,20,22)
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n/an/a 209n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50145661
PNG
((S)-3-{(S)-4-Methyl-2-[(naphthalen-1-ylaminooxalyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H25N3O6/c1-13(2)10-18(20(29)23-15(12-26)11-19(27)28)25-22(31)21(30)24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12-13,15,18H,10-11H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t15-,18-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-9


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM71274
PNG
(6-(3-acetylphenyl)-3-anilino-2H-isoquinolin-1-one ...)
Show SMILES CC(=O)c1cccc(c1)-c1ccc2c(cc(Nc3ccccc3)[nH]c2=O)c1
Show InChI InChI=1S/C23H18N2O2/c1-15(26)16-6-5-7-17(12-16)18-10-11-21-19(13-18)14-22(25-23(21)27)24-20-8-3-2-4-9-20/h2-14H,1H3,(H2,24,25,27)
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n/an/a 289n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM160798
PNG
(US9045524, 65)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)Oc1ccccc1
Show InChI InChI=1/C40H43N5O12S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-58(54,55)57-30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32+,33+,36+/s2
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n/an/a 300n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...


US Patent US9045524 (2015)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50233673
PNG
((+)-2-(4-(1-oxoisoindolin-2-yl)phenyl)propanoic ac...)
Show SMILES CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
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n/an/a 300n/an/an/an/an/an/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...


Cell Chem Biol 24: 281-292 (2017)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM83913
PNG
(4-Chloro-3-nitro-benzoic acid N'-(3-1,2,3,4-te...)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)NNC(=O)CCn1c2CCCCc2c2ccccc12
Show InChI InChI=1S/C22H21ClN4O4/c23-17-10-9-14(13-20(17)27(30)31)22(29)25-24-21(28)11-12-26-18-7-3-1-5-15(18)16-6-2-4-8-19(16)26/h1,3,5,7,9-10,13H,2,4,6,8,11-12H2,(H,24,28)(H,25,29)
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n/an/a 342n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM83973
PNG
(CYANOCOBALAMIN | MLS002153809 | SMR001233181 | cid...)
Show SMILES C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1C(C)=C1N=C(C=C3[N-]C(=C(C)C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12
Show InChI InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
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n/an/a 437n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM160792
PNG
(US9045524, 59)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O
Show InChI InChI=1/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/s2
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US Patent
n/an/a 500n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...


US Patent US9045524 (2015)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM41038
PNG
((NE)-N-[3-(2-methylanilino)-4-oxo-1-naphthalenylid...)
Show SMILES Cc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
Show InChI InChI=1S/C21H16N2O3S2/c1-14-7-2-5-10-17(14)22-19-13-18(15-8-3-4-9-16(15)21(19)24)23-28(25,26)20-11-6-12-27-20/h2-13,22H,1H3
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n/an/a 548n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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n/an/a 643n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM40313
PNG
(3-phenyl-9,10-phenanthrenedione | 3-phenylphenanth...)
Show SMILES O=C1C(=O)c2ccc(cc2-c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C20H12O2/c21-19-16-9-5-4-8-15(16)18-12-14(10-11-17(18)20(19)22)13-6-2-1-3-7-13/h1-12H
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n/an/a 685n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM41816
PNG
((NE)-N-[3-(2,4-dimethylanilino)-4-keto-1-naphthyli...)
Show SMILES Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
Show InChI InChI=1S/C22H18N2O3S2/c1-14-9-10-18(15(2)12-14)23-20-13-19(16-6-3-4-7-17(16)22(20)25)24-29(26,27)21-8-5-11-28-21/h3-13,23H,1-2H3
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n/an/a 689n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM83912
PNG
(4-Nitro-benzoic acid N'-(3-1,2,3,4-tetrahydro-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NNC(=O)CCn1c2CCCCc2c2ccccc12
Show InChI InChI=1S/C22H22N4O4/c27-21(23-24-22(28)15-9-11-16(12-10-15)26(29)30)13-14-25-19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,23,27)(H,24,28)
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n/an/a 728n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50240374
PNG
(3-(4-biphenylylcarbonyl)propionic acid | 3-(4-phen...)
Show SMILES OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
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n/an/a 760n/an/an/an/an/an/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...


Cell Chem Biol 24: 281-292 (2017)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50426562
PNG
(CHEMBL2324339)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O
Show InChI InChI=1S/C30H45N5O10S/c1-6-19(4)26(29(41)32-21(16-24(37)38)14-15-46(5,43)44)34-27(39)22(12-13-23(31)36)33-28(40)25(18(2)3)35-30(42)45-17-20-10-8-7-9-11-20/h7-11,14-15,18-19,21-22,25-26H,6,12-13,16-17H2,1-5H3,(H2,31,36)(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,37,38)/t19-,21+,22-,25-,26-/m0/s1
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n/an/a 800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of caspase-9 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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n/an/a 850n/an/an/an/an/an/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...


Cell Chem Biol 24: 281-292 (2017)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM70782
PNG
((NZ)-N-[4-keto-3-(p-toluidino)-1-naphthylidene]thi...)
Show SMILES Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C21H16N2O3S2/c1-14-8-10-15(11-9-14)22-19-13-18(16-5-2-3-6-17(16)21(19)24)23-28(25,26)20-7-4-12-27-20/h2-13,22H,1H3
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n/an/a 869n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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n/an/a 903n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM71432
PNG
((NE)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthyliden...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc12
Show InChI InChI=1S/C23H18N2O5S/c1-30-17-10-12-18(13-11-17)31(28,29)25-21-14-22(24-15-6-8-16(26)9-7-15)23(27)20-5-3-2-4-19(20)21/h2-14,24,26H,1H3
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n/an/a 937n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50426566
PNG
(CHEMBL2324341)
Show SMILES CCOC(=O)\C=C\[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
Show InChI InChI=1S/C33H40N4O11/c1-4-47-27(42)16-15-23(17-25(38)39)34-31(44)28(20(2)3)36-32(45)29(22-13-9-6-10-14-22)37-30(43)24(18-26(40)41)35-33(46)48-19-21-11-7-5-8-12-21/h5-16,20,23-24,28-29H,4,17-19H2,1-3H3,(H,34,44)(H,35,46)(H,36,45)(H,37,43)(H,38,39)(H,40,41)/b16-15+/t23-,24+,28+,29+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of caspase-9 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM71268
PNG
(6-bromanyl-3-[(2-methoxyphenyl)amino]-2H-isoquinol...)
Show SMILES COc1ccccc1Nc1cc2cc(Br)ccc2c(=O)[nH]1
Show InChI InChI=1S/C16H13BrN2O2/c1-21-14-5-3-2-4-13(14)18-15-9-10-8-11(17)6-7-12(10)16(20)19-15/h2-9H,1H3,(H2,18,19,20)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50426563
PNG
(CHEMBL2323967)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CC(O)=O)C=CS(C)(=O)=O
Show InChI InChI=1S/C28H38N4O11S/c1-28(2,3)23(31-24(37)19(15-22(35)36)30-27(40)43-16-17-8-6-5-7-9-17)26(39)32-12-10-20(32)25(38)29-18(14-21(33)34)11-13-44(4,41)42/h5-9,11,13,18-20,23H,10,12,14-16H2,1-4H3,(H,29,38)(H,30,40)(H,31,37)(H,33,34)(H,35,36)/t18-,19+,20+,23-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of caspase-9 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM65983
PNG
(6-methyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-a]phth...)
Show SMILES Cc1nn2c(nnc2c2ccccc12)-c1ccncc1
Show InChI InChI=1S/C15H11N5/c1-10-12-4-2-3-5-13(12)15-18-17-14(20(15)19-10)11-6-8-16-9-7-11/h2-9H,1H3
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n/an/a 1.11E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM34768
PNG
(6-N-[(4-methoxyphenyl)methylideneamino]-2-N,2-N,4-...)
Show SMILES COc1ccc(CN=Nc2cc(nc(n2)N(C)C)N(C)C)cc1
Show InChI InChI=1S/C16H22N6O/c1-21(2)15-10-14(18-16(19-15)22(3)4)20-17-11-12-6-8-13(23-5)9-7-12/h6-10H,11H2,1-5H3
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n/an/a 1.16E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM160781
PNG
(US9045524, 48)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O
Show InChI InChI=1/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/s2
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US Patent
n/an/a 1.20E+3n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...


US Patent US9045524 (2015)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM40316
PNG
(8-bromo-2,3-dimethyl-4,5-dioxo-1-benzo[e]indolecar...)
Show SMILES CCOC(=O)c1c(C)n(C)c2c1-c1cc(Br)ccc1C(=O)C2=O
Show InChI InChI=1S/C17H14BrNO4/c1-4-23-17(22)12-8(2)19(3)14-13(12)11-7-9(18)5-6-10(11)15(20)16(14)21/h5-7H,4H2,1-3H3
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n/an/a 1.37E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM47968
PNG
(MLS000686315 | N-[4-({(4Z)-1-oxo-4-[(thien-2-ylsul...)
Show SMILES CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C22H17N3O4S2/c1-14(26)23-15-8-10-16(11-9-15)24-20-13-19(17-5-2-3-6-18(17)22(20)27)25-31(28,29)21-7-4-12-30-21/h2-13,24H,1H3,(H,23,26)
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n/an/a 1.38E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM48003
PNG
(2-Methyl-8-morpholin-4-yl-5,6-dioxo-5,6-dihydro-qu...)
Show SMILES COC(=O)c1cc(C)nc2C(=CC(=O)C(=O)c12)N1CCOCC1
Show InChI InChI=1S/C16H16N2O5/c1-9-7-10(16(21)22-2)13-14(17-9)11(8-12(19)15(13)20)18-3-5-23-6-4-18/h7-8H,3-6H2,1-2H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM53434
PNG
(4-(1-piperidinyl)-1,2-naphthalenedione | 4-(1-pipe...)
Show SMILES O=C1C=C(N2CCCCC2)c2ccccc2C1=O
Show InChI InChI=1S/C15H15NO2/c17-14-10-13(16-8-4-1-5-9-16)11-6-2-3-7-12(11)15(14)18/h2-3,6-7,10H,1,4-5,8-9H2
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n/an/a 1.46E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM42216
PNG
(3-(4-fluoroanilino)-2H-isoquinolin-1-one | 3-(4-fl...)
Show SMILES Fc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H11FN2O/c16-11-5-7-12(8-6-11)17-14-9-10-3-1-2-4-13(10)15(19)18-14/h1-9H,(H2,17,18,19)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM71269
PNG
(3-(2,5-dimethoxyanilino)-2H-isoquinolin-1-one | 3-...)
Show SMILES COc1ccc(OC)c(Nc2cc3ccccc3c(=O)[nH]2)c1
Show InChI InChI=1S/C17H16N2O3/c1-21-12-7-8-15(22-2)14(10-12)18-16-9-11-5-3-4-6-13(11)17(20)19-16/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.47E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM54416
PNG
(4-(4-morpholinyl)naphthalene-1,2-dione | 4-Morphol...)
Show SMILES O=C1C=C(N2CCOCC2)c2ccccc2C1=O
Show InChI InChI=1S/C14H13NO3/c16-13-9-12(15-5-7-18-8-6-15)10-3-1-2-4-11(10)14(13)17/h1-4,9H,5-8H2
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n/an/a 1.53E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM160813
PNG
(US9045524, 82)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O
Show InChI InChI=1/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/s2
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US Patent
n/an/a 1.60E+3n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...


US Patent US9045524 (2015)

More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM83996
PNG
((NE)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthyliden...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc12
Show InChI InChI=1S/C23H18N2O4S/c1-15-6-12-18(13-7-15)30(28,29)25-21-14-22(24-16-8-10-17(26)11-9-16)23(27)20-5-3-2-4-19(20)21/h2-14,24,26H,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
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