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PubChem AID 489013

Compile data set for download or QSAR
Found 25 hits of Enzyme Inhibition Constant Data   
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-7


(Homo sapiens (human))
BDBM77496
PNG
(2,2-Dimethyl-5-(5-methyl-furan-2-yl)-2,3,5,6-tetra...)
Show SMILES Cc1ccc(o1)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2
Show InChI InChI=1S/C24H23NO2/c1-14-8-11-20(27-14)23-22-17(12-24(2,3)13-19(22)26)21-16-7-5-4-6-15(16)9-10-18(21)25-23/h4-11,23,25H,12-13H2,1-3H3
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM47551
PNG
(1-[(5S)-5-bicyclo[2.2.1]hept-2-enyl]-3-[[(E)-(3,5-...)
Show SMILES Oc1c(Br)cc(Br)cc1C=NNC(=S)N[C@H]1CC2CC1C=C2
Show InChI InChI=1S/C15H15Br2N3OS/c16-11-5-10(14(21)12(17)6-11)7-18-20-15(22)19-13-4-8-1-2-9(13)3-8/h1-2,5-9,13,21H,3-4H2,(H2,19,20,22)/t8?,9?,13-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77500
PNG
(2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[4-(6-m...)
Show SMILES Cc1ccc(C)c(c1)N(CC(=O)Nc1ccc(cc1)-c1nc2ccc(C)cc2s1)S(C)(=O)=O
Show InChI InChI=1S/C25H25N3O3S2/c1-16-5-7-18(3)22(13-16)28(33(4,30)31)15-24(29)26-20-10-8-19(9-11-20)25-27-21-12-6-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77504
PNG
(1,3,5-triphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol...)
Show SMILES Oc1n(-c2ccccc2)c(=O)c2c([nH]n(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C23H17N3O2/c27-22-19-20(16-10-4-1-5-11-16)24-26(18-14-8-3-9-15-18)21(19)23(28)25(22)17-12-6-2-7-13-17/h1-15,24,28H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77506
PNG
(2-keto-6-nitro-N-[1-(tetrahydrofuryl)ethyl]chromen...)
Show SMILES CC(NC(=O)c1cc2cc(ccc2oc1=O)[N+]([O-])=O)C1CCCO1
Show InChI InChI=1S/C16H16N2O6/c1-9(13-3-2-6-23-13)17-15(19)12-8-10-7-11(18(21)22)4-5-14(10)24-16(12)20/h4-5,7-9,13H,2-3,6H2,1H3,(H,17,19)
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n/an/an/an/a 2.02E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77508
PNG
(MLS001140535 | SMR000650575 | cid_4907739)
Show SMILES CC1(C)Cc2c(CO1)c(nc1sc(C(=O)Nc3ccccc3)c(N)c21)N1CCCC1
Show InChI InChI=1S/C23H26N4O2S/c1-23(2)12-15-16(13-29-23)20(27-10-6-7-11-27)26-22-17(15)18(24)19(30-22)21(28)25-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13,24H2,1-2H3,(H,25,28)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77501
PNG
((5E)-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl...)
Show SMILES COc1ccc(cc1)C1=NC(=O)\C(O1)=C/c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H19NO6/c1-23-14-7-5-13(6-8-14)20-21-19(22)17(27-20)11-12-9-15(24-2)18(26-4)16(10-12)25-3/h5-11H,1-4H3/b17-11+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77503
PNG
(MLS000697060 | N-(3-allyl-6-sulfamoyl-1,3-benzothi...)
Show SMILES NS(=O)(=O)c1ccc2n(CC=C)\c(=N\C(=O)c3cc(nc4ccccc34)-c3cccs3)sc2c1
Show InChI InChI=1S/C24H18N4O3S3/c1-2-11-28-20-10-9-15(34(25,30)31)13-22(20)33-24(28)27-23(29)17-14-19(21-8-5-12-32-21)26-18-7-4-3-6-16(17)18/h2-10,12-14H,1,11H2,(H2,25,30,31)/b27-24-
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n/an/an/an/a>3.16E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77509
PNG
(2-[2-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1ccc(cc1)-c1sc2ccc(OC)cc2c1C#Cc1ccccn1
Show InChI InChI=1S/C23H17NO2S/c1-25-18-9-6-16(7-10-18)23-20(12-8-17-5-3-4-14-24-17)21-15-19(26-2)11-13-22(21)27-23/h3-7,9-11,13-15H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77499
PNG
(2-(2-Methoxy-phenylamino)-8-methyl-quinoline-3-car...)
Show SMILES COc1ccccc1Nc1nc2c(C)cccc2cc1C#N
Show InChI InChI=1S/C18H15N3O/c1-12-6-5-7-13-10-14(11-19)18(21-17(12)13)20-15-8-3-4-9-16(15)22-2/h3-10H,1-2H3,(H,20,21)
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n/an/an/an/a 9.49E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM57513
PNG
((3Z)-2-keto-N'-[(E)-(6-ketocyclohexa-2,4-dien-1-yl...)
Show SMILES Oc1ccccc1C=NNC(=O)C(=O)CC1=NC2(CCCC2)Cc2ccccc12
Show InChI InChI=1S/C23H23N3O3/c27-20-10-4-2-8-17(20)15-24-26-22(29)21(28)13-19-18-9-3-1-7-16(18)14-23(25-19)11-5-6-12-23/h1-4,7-10,15,27H,5-6,11-14H2,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77494
PNG
(6-butoxy-7-methyl-8-pyrrolo[2,3-g][2,1,3]benzoxadi...)
Show SMILES CCCCOn1c(C)c(C(=O)OCC)c2c1ccc1nonc21
Show InChI InChI=1S/C16H19N3O4/c1-4-6-9-22-19-10(3)13(16(20)21-5-2)14-12(19)8-7-11-15(14)18-23-17-11/h7-8H,4-6,9H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM65559
PNG
(2-(5-bromo-2-furyl)-4-oxo-4H-chromen-3-yl acetate ...)
Show SMILES CC(=O)Oc1c(oc2ccccc2c1=O)-c1ccc(Br)o1
Show InChI InChI=1S/C15H9BrO5/c1-8(17)19-15-13(18)9-4-2-3-5-10(9)21-14(15)11-6-7-12(16)20-11/h2-7H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77498
PNG
(5-(5-bromanylfuran-2-yl)-2,2-dimethyl-1,3,5,6-tetr...)
Show SMILES CC1(C)CC(=O)C2=C(C1)c1c(NC2c2ccc(Br)o2)ccc2ccccc12
Show InChI InChI=1S/C23H20BrNO2/c1-23(2)11-15-20-14-6-4-3-5-13(14)7-8-16(20)25-22(21(15)17(26)12-23)18-9-10-19(24)27-18/h3-10,22,25H,11-12H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM50445
PNG
(4-[(2-oxidanylidenebenzo[cd]indol-1-yl)methyl]-N'-...)
Show SMILES Oc1ccc(C=NNC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)c(O)c1
Show InChI InChI=1S/C26H19N3O4/c30-20-12-11-19(23(31)13-20)14-27-28-25(32)18-9-7-16(8-10-18)15-29-22-6-2-4-17-3-1-5-21(24(17)22)26(29)33/h1-14,30-31H,15H2,(H,28,32)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM32018
PNG
(1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE | 4,5-diaceto...)
Show SMILES CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O
Show InChI InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
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n/an/an/an/a 1.48E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM63168
PNG
(4-methyl-2-[[(Z)-(2-oxidanylidenenaphthalen-1-ylid...)
Show SMILES Cc1c(Cc2ccccc2)sc(N=Cc2c(O)ccc3ccccc23)c1C(N)=O
Show InChI InChI=1S/C24H20N2O2S/c1-15-21(13-16-7-3-2-4-8-16)29-24(22(15)23(25)28)26-14-19-18-10-6-5-9-17(18)11-12-20(19)27/h2-12,14,27H,13H2,1H3,(H2,25,28)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77505
PNG
(1-[[4-(diethylamino)benzylidene]amino]-3-(2-furfur...)
Show SMILES CCN(CC)c1ccc(C=NNC(=S)NCc2ccco2)cc1
Show InChI InChI=1S/C17H22N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)12-19-20-17(23)18-13-16-6-5-11-22-16/h5-12H,3-4,13H2,1-2H3,(H2,18,20,23)
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM53108
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylamino]...)
Show SMILES COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
Show InChI InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
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n/an/an/an/a>8.52E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77495
PNG
(4-(m-anisoylamino)-2,3-dihydrothiophene-5-carboxyl...)
Show SMILES COC(=O)C1=C(CCS1)NC(=O)c1cccc(OC)c1
Show InChI InChI=1S/C14H15NO4S/c1-18-10-5-3-4-9(8-10)13(16)15-11-6-7-20-12(11)14(17)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM30895
PNG
(2-(2-cyanoethylsulfanyl)-6-(5-methylfuran-2-yl)-4-...)
Show SMILES Cc1ccc(o1)-c1cc(c(C#N)c(SCCC#N)n1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N3OS/c1-9-3-4-13(22-9)12-7-11(15(16,17)18)10(8-20)14(21-12)23-6-2-5-19/h3-4,7H,2,6H2,1H3
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n/an/an/an/a>8.52E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77502
PNG
(4-Methyl-N-[4-(6-methyl-benzothiazol-2-yl)-phenyl]...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1nc2ccc(C)cc2s1
Show InChI InChI=1S/C21H18N2O2S2/c1-14-3-10-18(11-4-14)27(24,25)23-17-8-6-16(7-9-17)21-22-19-12-5-15(2)13-20(19)26-21/h3-13,23H,1-2H3
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77507
PNG
(2-(4-methyl-phenyl)-3-hydroxy-4(1H)-quinolinone-7-...)
Show SMILES CCCNC(=O)c1ccc2c(O)c(O)c(nc2c1)-c1ccc(C)cc1
Show InChI InChI=1S/C20H20N2O3/c1-3-10-21-20(25)14-8-9-15-16(11-14)22-17(19(24)18(15)23)13-6-4-12(2)5-7-13/h4-9,11,24H,3,10H2,1-2H3,(H,21,25)(H,22,23)
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM77497
PNG
(MLS000522781 | N-[2-[1-(4-methylbenzyl)benzimidazo...)
Show SMILES CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1
Show InChI InChI=1S/C19H21N3O/c1-14-7-9-16(10-8-14)13-22-18-6-4-3-5-17(18)21-19(22)11-12-20-15(2)23/h3-10H,11-13H2,1-2H3,(H,20,23)
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n/an/an/an/a>8.52E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%