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PubChem AID 651675

Compile data set for download or QSAR
Found 17 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
LARGE


(Homo sapiens)
BDBM94650
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-prop-2-enyl-1,3-thiazo...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NCC=C)n1
Show InChI InChI=1S/C16H17N3S/c1-3-8-17-16-19-14(10-20-16)13-9-18-15-11(4-2)6-5-7-12(13)15/h3,5-7,9-10,18H,1,4,8H2,2H3,(H,17,19)
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n/an/an/an/a 9.24E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94654
PNG
(4-(1H-indol-3-yl)-N-prop-2-enyl-1,3-thiazol-2-amin...)
Show SMILES C=CCNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C14H13N3S/c1-2-7-15-14-17-13(9-18-14)11-8-16-12-6-4-3-5-10(11)12/h2-6,8-9,16H,1,7H2,(H,15,17)
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n/an/an/an/a 5.69E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94647
PNG
(1-(4-chlorophenyl)-2-(2-imino-3-methyl-1-benzimida...)
Show SMILES Cn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
Show InChI InChI=1S/C16H14ClN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
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n/an/an/an/a 3.09E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94651
PNG
(1-(3,4-dichlorophenyl)-2-[2-imino-3-(phenylmethyl)...)
Show SMILES Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(Cc2ccccc2)c1=N
Show InChI InChI=1S/C22H17Cl2N3O/c23-17-11-10-16(12-18(17)24)21(28)14-27-20-9-5-4-8-19(20)26(22(27)25)13-15-6-2-1-3-7-15/h1-12,25H,13-14H2
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n/an/an/an/a 1.55E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94653
PNG
(4-(1H-indol-3-yl)-N-(1-phenylpropan-2-yl)-1,3-thia...)
Show SMILES CC(Cc1ccccc1)Nc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H19N3S/c1-14(11-15-7-3-2-4-8-15)22-20-23-19(13-24-20)17-12-21-18-10-6-5-9-16(17)18/h2-10,12-14,21H,11H2,1H3,(H,22,23)
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n/an/an/an/a 8.68E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
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n/an/an/an/a 1.03E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94644
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-methyl-1,3-thiazol-2-a...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NC)n1
Show InChI InChI=1S/C14H15N3S/c1-3-9-5-4-6-10-11(7-16-13(9)10)12-8-18-14(15-2)17-12/h4-8,16H,3H2,1-2H3,(H,15,17)
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n/an/an/an/a 3.99E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM50375133
PNG
(CHEMBL440586 | cid_703050)
Show SMILES CCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
Show InChI InChI=1S/C17H16ClN3O/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12/h3-10,19H,2,11H2,1H3
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n/an/an/an/a 2.66E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94649
PNG
(4-(1H-indol-3-yl)-N-(2-phenylethyl)-1,3-thiazol-2-...)
Show SMILES C(Cc1ccccc1)Nc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C19H17N3S/c1-2-6-14(7-3-1)10-11-20-19-22-18(13-23-19)16-12-21-17-9-5-4-8-15(16)17/h1-9,12-13,21H,10-11H2,(H,20,22)
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n/an/an/an/a 5.13E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94643
PNG
(1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-enyl-1-...)
Show SMILES Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(CC=C)c1=N
Show InChI InChI=1S/C18H15Cl2N3O/c1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12/h2-8,10,21H,1,9,11H2
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n/an/an/an/a 3.33E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94652
PNG
(1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-pyrrolidin-...)
Show SMILES Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(CCN2CCCC2)c1=N
Show InChI InChI=1S/C21H22Cl2N4O/c22-16-8-7-15(13-17(16)23)20(28)14-27-19-6-2-1-5-18(19)26(21(27)24)12-11-25-9-3-4-10-25/h1-2,5-8,13,24H,3-4,9-12,14H2
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n/an/an/an/a 2.42E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM51920
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-(1-methoxypropan-2-yl)...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NC(C)COC)n1
Show InChI InChI=1S/C17H21N3OS/c1-4-12-6-5-7-13-14(8-18-16(12)13)15-10-22-17(20-15)19-11(2)9-21-3/h5-8,10-11,18H,4,9H2,1-3H3,(H,19,20)
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n/an/an/an/a 4.56E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94645
PNG
(MLS-0356781.0001 | N-butan-2-yl-4-(1H-indol-3-yl)-...)
Show SMILES CCC(C)Nc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H17N3S/c1-3-10(2)17-15-18-14(9-19-15)12-8-16-13-7-5-4-6-11(12)13/h4-10,16H,3H2,1-2H3,(H,17,18)
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n/an/an/an/a 7.05E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94646
PNG
(1-(4-fluorophenyl)-2-(2-imino-3-methyl-1-benzimida...)
Show SMILES Cn1c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=N
Show InChI InChI=1S/C16H14FN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
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n/an/an/an/a 3.45E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94648
PNG
(1-(3,4-dichlorophenyl)-2-(3-ethyl-2-imino-1-benzim...)
Show SMILES CCn1c2ccccc2n(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
Show InChI InChI=1S/C17H15Cl2N3O/c1-2-21-14-5-3-4-6-15(14)22(17(21)20)10-16(23)11-7-8-12(18)13(19)9-11/h3-9,20H,2,10H2,1H3
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n/an/an/an/a 2.52E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM73956
PNG
(1-(3,4-dichlorophenyl)-2-(2-imino-3-methyl-1-benzi...)
Show SMILES Cn1c2ccccc2n(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
Show InChI InChI=1S/C16H13Cl2N3O/c1-20-13-4-2-3-5-14(13)21(16(20)19)9-15(22)10-6-7-11(17)12(18)8-10/h2-8,19H,9H2,1H3
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n/an/an/an/a 2.60E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM64181
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-(2-methoxyethyl)-1,3-t...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NCCOC)n1
Show InChI InChI=1S/C16H19N3OS/c1-3-11-5-4-6-12-13(9-18-15(11)12)14-10-21-16(19-14)17-7-8-20-2/h4-6,9-10,18H,3,7-8H2,1-2H3,(H,17,19)
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n/an/an/an/a 4.88E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%