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PubChem AID 2127

Compile data set for download or QSAR
Found 13 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
plectin 1


(Homo sapiens)
BDBM48875
PNG
((4Z)-4-[(4-acetamidoanilino)methylene]-3-keto-N-ph...)
Show SMILES CC(=O)Nc1ccc(cc1)N=Cc1c(O)c(cc2ccccc12)C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H21N3O3/c1-17(30)28-21-13-11-19(12-14-21)27-16-24-22-10-6-5-7-18(22)15-23(25(24)31)26(32)29-20-8-3-2-4-9-20/h2-16,31H,1H3,(H,28,30)(H,29,32)
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n/an/a 4.98E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM53152
PNG
(1-methyl-4-(2-nitrophenyl)-4,6,7,8-tetrahydro-3H-q...)
Show SMILES CN1C(=O)NC(C2=C1CCCC2=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C15H15N3O4/c1-17-11-7-4-8-12(19)13(11)14(16-15(17)20)9-5-2-3-6-10(9)18(21)22/h2-3,5-6,14H,4,7-8H2,1H3,(H,16,20)
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n/an/a 5.41E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM44483
PNG
((5Z)-3-butan-2-yl-5-[[9-methyl-4-oxidanylidene-2-(...)
Show SMILES CCC(C)N1C(=S)S\C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)C1=O
Show InChI InChI=1S/C23H30N4O3S2/c1-6-16(5)27-22(29)18(32-23(27)31)13-17-19(24-10-8-12-30-14(2)3)25-20-15(4)9-7-11-26(20)21(17)28/h7,9,11,13-14,16,24H,6,8,10,12H2,1-5H3/b18-13-
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n/an/a 5.67E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM50094893
PNG
(1-Amino-4-hydroxy-anthraquinone | 1-hydroxy-4-amin...)
Show SMILES Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2
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n/an/a 5.75E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM51255
PNG
(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quin...)
Show SMILES COC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C17H18N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,8,11,15,18H,7,9H2,1-2H3
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n/an/a 6.23E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM54772
PNG
(MLS000936640 | SMR000621111 | cid_5052536)
Show SMILES OC(=O)CCCNc1cc(N2CCN(CC2)C(=O)c2ccco2)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C27H24N4O6/c32-21(33)8-3-9-28-18-15-19(30-10-12-31(13-11-30)27(35)20-7-4-14-36-20)24-23-22(18)25(34)16-5-1-2-6-17(16)26(23)37-29-24/h1-2,4-7,14-15,28H,3,8-13H2,(H,32,33)
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n/an/a 1.09E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM41527
PNG
(1,3-diethyl-5-({[4-(4-morpholinyl)phenyl]amino}met...)
Show SMILES CCN1C(=S)N(CC)C(=O)C(=CNc2ccc(cc2)N2CCOCC2)C1=O
Show InChI InChI=1S/C19H24N4O3S/c1-3-22-17(24)16(18(25)23(4-2)19(22)27)13-20-14-5-7-15(8-6-14)21-9-11-26-12-10-21/h5-8,13,20H,3-4,9-12H2,1-2H3
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n/an/a 1.39E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM50919
PNG
(2-methoxyethyl 4-amino-3-(2-methoxyethyl)-2-sulfan...)
Show SMILES COCCOC(=O)c1sc(=S)n(CCOC)c1N
Show InChI InChI=1S/C10H16N2O4S2/c1-14-4-3-12-8(11)7(18-10(12)17)9(13)16-6-5-15-2/h3-6,11H2,1-2H3
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n/an/a 1.53E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM32021
PNG
(4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen...)
Show SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
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n/an/a 3.21E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM33093
PNG
(MLS000537607 | SMR000161417 | cid_990752 | dimethy...)
Show SMILES COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n23
Show InChI InChI=1S/C24H17NO4/c1-28-23(26)20-17-12-11-16-18(14-7-4-3-5-8-14)13-15-9-6-10-19(25(15)22(16)17)21(20)24(27)29-2/h3-13H,1-2H3
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n/an/a 3.98E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM44453
PNG
(MLS000102133 | N-[(1,2-dimethyl-5-indolyl)methyl]-...)
Show SMILES Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)ccc2n1C
Show InChI InChI=1S/C23H27N3O3S/c1-17-14-20-15-18(6-11-22(20)25(17)2)16-24-23(27)19-7-9-21(10-8-19)30(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,24,27)
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n/an/a 4.37E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM40232
PNG
((5Z)-5-[4-(dimethylamino)benzylidene]-4-(p-anisidi...)
Show SMILES COc1ccc(NC2=NC(=O)SC2=Cc2ccc(cc2)N(C)C)cc1
Show InChI InChI=1S/C19H19N3O2S/c1-22(2)15-8-4-13(5-9-15)12-17-18(21-19(23)25-17)20-14-6-10-16(24-3)11-7-14/h4-12H,1-3H3,(H,20,21,23)
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n/an/a 7.41E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
plectin 1


(Homo sapiens)
BDBM54771
PNG
(3-amino-4-(ethylamino)benzoic acid | 3-azanyl-4-(e...)
Show SMILES CCNc1ccc(cc1N)C(O)=O
Show InChI InChI=1S/C9H12N2O2/c1-2-11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2,10H2,1H3,(H,12,13)
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n/an/a 1.33E+5n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2R78CNZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%