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PubChem AID 588584

Compile data set for download or QSAR
Found 16 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
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM47570
PNG
((1Z)-1-[[2-[4-(1H-imidazol-2-yl)phthalazin-1-yl]hy...)
Show SMILES Oc1ccc2ccccc2c1CN=Nc1nnc(-c2ncc[nH]2)c2ccccc12 |w:13.15|
Show InChI InChI=1S/C22H16N6O/c29-19-10-9-14-5-1-2-6-15(14)18(19)13-25-27-21-17-8-4-3-7-16(17)20(26-28-21)22-23-11-12-24-22/h1-12,29H,13H2,(H,23,24)
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n/an/a 5.40E+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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84417
PNG
(2-[(3,5-dimethylisoxazol-4-yl)methylthio]-3-phenyl...)
Show SMILES Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C20H17N3O2S/c1-13-17(14(2)25-22-13)12-26-20-21-18-11-7-6-10-16(18)19(24)23(20)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3
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n/an/a 1.92E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84009
PNG
(5-amino-N-(2,5-dimethoxyphenyl)-1-(2-methylbenzyl)...)
Show SMILES COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1
Show InChI InChI=1S/C19H21N5O3/c1-12-6-4-5-7-13(12)11-24-18(20)17(22-23-24)19(25)21-15-10-14(26-2)8-9-16(15)27-3/h4-10H,11,20H2,1-3H3,(H,21,25)
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n/an/a 1.99E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM64597
PNG
(5-[(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)meth...)
Show SMILES Cc1c(Cl)c(nn1Cc1ccc(o1)C(=O)N\[NH+]=C\c1cc(Cl)ccc1[O-])[N+]([O-])=O
Show InChI InChI=1S/C17H13Cl2N5O5/c1-9-15(19)16(24(27)28)22-23(9)8-12-3-5-14(29-12)17(26)21-20-7-10-6-11(18)2-4-13(10)25/h2-7,25H,8H2,1H3,(H,21,26)/b20-7+
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n/an/a 2.10E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84017
PNG
(MLS001126460 | SMR000629220 | [4-(3-chlorophenyl)-...)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
Show InChI InChI=1S/C26H32ClN7O/c27-20-5-4-6-21(17-20)31-13-15-33(16-14-31)26(35)19-8-11-32(12-9-19)24-23-25(29-18-28-24)34-10-3-1-2-7-22(34)30-23/h4-6,17-19H,1-3,7-16H2
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n/an/a 2.26E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM50257
PNG
(3-[[(E)-(3-methyl-5-nitro-6-oxidanylidene-cyclohex...)
Show SMILES Cc1cc([N+]([O-])=O)c(=O)[c-](\C=[NH+]\n2c(COc3ccccc3)nc3ccccc3c2=O)c1
Show InChI InChI=1S/C23H17N4O5/c1-15-11-16(22(28)20(12-15)27(30)31)13-24-26-21(14-32-17-7-3-2-4-8-17)25-19-10-6-5-9-18(19)23(26)29/h2-13H,14H2,1H3/q-1/p+1/b24-13+
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n/an/a 2.28E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM42498
PNG
(MLS000520555 | N-[2-[4-(2,3-dimethylphenyl)-1-pipe...)
Show SMILES Cc1cccc(N2CCN(CCNC(=O)Cn3cccc3C(=O)c3ccccc3C)CC2)c1C
Show InChI InChI=1S/C28H34N4O2/c1-21-9-6-11-25(23(21)3)31-18-16-30(17-19-31)15-13-29-27(33)20-32-14-7-12-26(32)28(34)24-10-5-4-8-22(24)2/h4-12,14H,13,15-20H2,1-3H3,(H,29,33)
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n/an/a 2.53E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM74894
PNG
((5Z)-2-(4-methylanilino)-5-[(2-methyl-1H-indol-3-y...)
Show SMILES Cc1[nH]c2ccccc2c1C=C1SC(Nc2ccc(C)cc2)=NC1=O |w:10.11,c:24|
Show InChI InChI=1S/C20H17N3OS/c1-12-7-9-14(10-8-12)22-20-23-19(24)18(25-20)11-16-13(2)21-17-6-4-3-5-15(16)17/h3-11,21H,1-2H3,(H,22,23,24)/b18-11-
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n/an/a 3.06E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84016
PNG
(2-(4-chlorophenyl)-5-[[4-(phenylmethyl)-5-thiophen...)
Show SMILES Clc1ccc(cc1)-c1nnc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)o1
Show InChI InChI=1S/C22H16ClN5OS2/c23-17-10-8-16(9-11-17)21-26-24-19(29-21)14-31-22-27-25-20(18-7-4-12-30-18)28(22)13-15-5-2-1-3-6-15/h1-12H,13-14H2
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n/an/a 3.73E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84010
PNG
(MLS000520174 | N-(3-ethoxypropyl)-6-propyl-3-benzo...)
Show SMILES CCCC1=Nc2cc(ccc2Sc2ccccc12)C(=O)NCCCOCC |t:3|
Show InChI InChI=1S/C22H26N2O2S/c1-3-8-18-17-9-5-6-10-20(17)27-21-12-11-16(15-19(21)24-18)22(25)23-13-7-14-26-4-2/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,23,25)
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n/an/a 4.90E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84011
PNG
(MLS000544115 | N-[1-(3,4-dichlorobenzyl)-1H-pyrazo...)
Show SMILES CCOc1ccc(cc1)C(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C19H17Cl2N3O2/c1-2-26-16-6-4-14(5-7-16)19(25)23-15-10-22-24(12-15)11-13-3-8-17(20)18(21)9-13/h3-10,12H,2,11H2,1H3,(H,23,25)
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n/an/a 6.81E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84015
PNG
(MLS000583105 | N-(2-furanylmethyl)-6,8-dimethyl-3-...)
Show SMILES Cc1ccc2Sc3ccc(cc3N=C(C)c2c1)C(=O)NCc1ccco1 |t:13|
Show InChI InChI=1S/C21H18N2O2S/c1-13-5-7-19-17(10-13)14(2)23-18-11-15(6-8-20(18)26-19)21(24)22-12-16-4-3-9-25-16/h3-11H,12H2,1-2H3,(H,22,24)
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n/an/a 7.75E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM51051
PNG
(2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-...)
Show SMILES Clc1ccccc1C(=O)OCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1
Show InChI InChI=1S/C25H21ClN2O5/c26-20-7-2-1-4-16(20)25(31)33-15-12-28-23(29)18-6-3-5-17-21(27-10-13-32-14-11-27)9-8-19(22(17)18)24(28)30/h1-9H,10-15H2
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n/an/a>8.00E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84014
PNG
(11-ethyl-N-(2-furylmethyl)-2-methyldibenzo[b,f][1,...)
Show SMILES CCC1=Nc2cc(ccc2Sc2ccc(C)cc12)C(=O)NCc1ccco1 |t:2|
Show InChI InChI=1S/C22H20N2O2S/c1-3-18-17-11-14(2)6-8-20(17)27-21-9-7-15(12-19(21)24-18)22(25)23-13-16-5-4-10-26-16/h4-12H,3,13H2,1-2H3,(H,23,25)
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n/an/a>8.00E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84013
PNG
(2-chloro-11-ethyl-N-(2-furylmethyl)dibenzo[b,f][1,...)
Show SMILES CCC1=Nc2cc(ccc2Sc2ccc(Cl)cc12)C(=O)NCc1ccco1 |t:2|
Show InChI InChI=1S/C21H17ClN2O2S/c1-2-17-16-11-14(22)6-8-19(16)27-20-7-5-13(10-18(20)24-17)21(25)23-12-15-4-3-9-26-15/h3-11H,2,12H2,1H3,(H,23,25)
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n/an/a>8.00E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))		BDBM84012
PNG
(3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)benzy...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)C2CC(=NO2)c2c(Cl)cccc2Cl)c1 |c:15|
Show InChI InChI=1S/C18H13Cl2F3N2O2/c19-12-5-2-6-13(20)16(12)14-8-15(27-25-14)17(26)24-9-10-3-1-4-11(7-10)18(21,22)23/h1-7,15H,8-9H2,(H,24,26)
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n/an/a>8.00E+4n/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 (SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q21V5CG8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%