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Compile Data Set for Download or QSAR

Found 150 hits with Last Name = 'masucci' and Initial = 'ja'   
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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16812
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-eth...)
Show SMILES CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16810
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{5-met...)
Show SMILES COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-38-22-16-30-33(10-9-32-11-13-39-14-12-32)26(35)23(22)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16809
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16817
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(2-...)
Show SMILES Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-28-22(31)19(18(12-26-28)34-10-9-29)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16802
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H19Cl2N3O5/c1-27-21(29)18(17(32-2)11-25-27)13-8-6-12(7-9-13)10-16(22(30)31)26-20(28)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,28)(H,30,31)/t16-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16818
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-met...)
Show SMILES Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-32-26(35)23(22(16-30-32)39-14-11-33-9-12-38-13-10-33)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16816
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-30-24(33)21(20(14-28-30)31-9-11-36-12-10-31)16-7-5-15(6-8-16)13-19(25(34)35)29-23(32)22-17(26)3-2-4-18(22)27/h2-8,14,19H,9-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380277
PNG
(CHEMBL2017244)
Show SMILES COCCNc1ncnc2c(Nc3ccccc3SC)nc(nc12)N1CCNCC1
Show InChI InChI=1S/C20H26N8OS/c1-29-12-9-22-18-17-16(23-13-24-18)19(25-14-5-3-4-6-15(14)30-2)27-20(26-17)28-10-7-21-8-11-28/h3-6,13,21H,7-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380280
PNG
(CHEMBL2017248)
Show SMILES CSc1ccccc1Nc1nc(nc2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
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n/an/a 7.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16813
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(di...)
Show SMILES Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380279
PNG
(CHEMBL2017247)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3ccccn3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C23H25N9S/c1-33-18-8-3-2-7-17(18)29-22-19-20(30-23(31-22)32-12-10-24-11-13-32)21(28-15-27-19)26-14-16-6-4-5-9-25-16/h2-9,15,24H,10-14H2,1H3,(H,26,27,28)(H,29,30,31)
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n/an/a 9.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380283
PNG
(CHEMBL2017251)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN)CC1
Show InChI InChI=1S/C23H30N8S/c1-32-18-5-3-2-4-17(18)28-22-19-20(21(27-14-26-19)25-13-16-6-7-16)29-23(30-22)31-10-8-15(12-24)9-11-31/h2-5,14-16H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16814
PNG
((2S)-3-[4-(5-amino-2-methyl-3-oxo-2,3-dihydropyrid...)
Show SMILES Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380278
PNG
(CHEMBL2017246)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16815
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16825
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C21H28N4O5/c1-13(2)12-24(3)21(29)23-16(20(27)28)10-14-6-8-15(9-7-14)18-17(30-5)11-22-25(4)19(18)26/h6-9,11,13,16H,10,12H2,1-5H3,(H,23,29)(H,27,28)/t16-/m0/s1
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n/an/a 17n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16806
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H21Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h2-13,15,21H,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
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n/an/a 18n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380281
PNG
(CHEMBL2017249)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380275
PNG
(CHEMBL2017242)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CCC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-31-17-8-3-2-7-16(17)27-21-18-19(28-22(29-21)30-11-9-23-10-12-30)20(26-14-25-18)24-13-15-5-4-6-15/h2-3,7-8,14-15,23H,4-6,9-13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380282
PNG
(CHEMBL2017250)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16826
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H28N4O5/c1-14-6-4-5-11-26(14)22(30)24-17(21(28)29)12-15-7-9-16(10-8-15)19-18(31-3)13-23-25(2)20(19)27/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,24,30)(H,28,29)/t14?,17-/m0/s1
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n/an/a 29n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380284
PNG
(CHEMBL2017252)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC(CN)C1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-12-24-17)23-9-13-6-7-13)27-21(28-20)29-10-14(8-22)11-29/h2-5,12-14H,6-11,22H2,1H3,(H,23,24,25)(H,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380256
PNG
(CHEMBL2017245)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3cccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H24N8S2/c1-31-17-7-3-2-6-16(17)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-15-5-4-12-32-15/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16802
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H19Cl2N3O5/c1-27-21(29)18(17(32-2)11-25-27)13-8-6-12(7-9-13)10-16(22(30)31)26-20(28)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 31n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16804
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cn[nH]c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C21H17Cl2N3O5/c1-31-16-10-24-26-20(28)17(16)12-7-5-11(6-8-12)9-15(21(29)30)25-19(27)18-13(22)3-2-4-14(18)23/h2-8,10,15H,9H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t15-/m0/s1
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n/an/a 41n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16808
PNG
((2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxo-2,3-dihydr...)
Show SMILES COc1cnn(c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C25H25Cl2N3O5/c1-25(2,3)30-23(32)20(19(35-4)13-28-30)15-10-8-14(9-11-15)12-18(24(33)34)29-22(31)21-16(26)6-5-7-17(21)27/h5-11,13,18H,12H2,1-4H3,(H,29,31)(H,33,34)/t18-/m0/s1
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n/an/a 42n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16811
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-hyd...)
Show SMILES Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C21H17Cl2N3O5/c1-26-20(29)17(16(27)10-24-26)12-7-5-11(6-8-12)9-15(21(30)31)25-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,15,27H,9H2,1H3,(H,25,28)(H,30,31)/t15-/m0/s1
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n/an/a 49n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380276
PNG
(CHEMBL2017243)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-31-17-5-3-2-4-16(17)27-21-18-19(28-22(29-21)30-12-10-23-11-13-30)20(26-14-25-18)24-9-8-15-6-7-15/h2-5,14-15,23H,6-13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
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n/an/a 58n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380268
PNG
(CHEMBL2017235)
Show SMILES Cc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S/c1-14-4-2-3-5-15(14)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-31-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16820
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H24N4O5/c1-26(17-7-5-4-6-8-17)23(31)25-18(22(29)30)13-15-9-11-16(12-10-15)20-19(32-3)14-24-27(2)21(20)28/h4-12,14,18H,13H2,1-3H3,(H,25,31)(H,29,30)/t18-/m0/s1
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n/an/a 63n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16818
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-met...)
Show SMILES Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-32-26(35)23(22(16-30-32)39-14-11-33-9-12-38-13-10-33)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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n/an/a 66n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380272
PNG
(CHEMBL2017239)
Show SMILES Cc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN)CC1
Show InChI InChI=1S/C23H30N8/c1-15-4-2-3-5-18(15)28-22-19-20(21(27-14-26-19)25-13-17-6-7-17)29-23(30-22)31-10-8-16(12-24)9-11-31/h2-5,14,16-17H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380280
PNG
(CHEMBL2017248)
Show SMILES CSc1ccccc1Nc1nc(nc2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
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n/an/a 78n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16821
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C(C)C)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H28N4O5/c1-16(2)29(19-8-6-5-7-9-19)25(33)27-20(24(31)32)14-17-10-12-18(13-11-17)22-21(34-4)15-26-28(3)23(22)30/h5-13,15-16,20H,14H2,1-4H3,(H,27,33)(H,31,32)/t20-/m0/s1
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n/an/a 92n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16824
PNG
((2S)-2-{[(2-hydroxyethyl)(methyl)carbamoyl]amino}-...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(O)=O)cc1 |r|
Show InChI InChI=1S/C19H24N4O6/c1-22(8-9-24)19(28)21-14(18(26)27)10-12-4-6-13(7-5-12)16-15(29-3)11-20-23(2)17(16)25/h4-7,11,14,24H,8-10H2,1-3H3,(H,21,28)(H,26,27)/t14-/m0/s1
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n/an/a 94n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380244
PNG
(CHEMBL2017212)
Show SMILES COc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8O/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16805
PNG
((2S)-3-[4-(2-benzyl-5-methoxy-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H23Cl2N3O5/c1-38-23-15-31-33(16-18-6-3-2-4-7-18)27(35)24(23)19-12-10-17(11-13-19)14-22(28(36)37)32-26(34)25-20(29)8-5-9-21(25)30/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,36,37)/t22-/m0/s1
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n/an/a 100n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16830
PNG
((2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[2-(2-h...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C21H27N3O7/c1-21(2,3)31-20(29)23-15(19(27)28)11-13-5-7-14(8-6-13)17-16(30-4)12-22-24(9-10-25)18(17)26/h5-8,12,15,25H,9-11H2,1-4H3,(H,23,29)(H,27,28)/t15-/m0/s1
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n/an/a 110n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16815
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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n/an/a 110n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380287
PNG
(CHEMBL2017256)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCN(C)CC1
Show InChI InChI=1S/C22H28N8S/c1-29-9-11-30(12-10-29)22-27-19-18(24-14-25-20(19)23-13-15-7-8-15)21(28-22)26-16-5-3-4-6-17(16)31-2/h3-6,14-15H,7-13H2,1-2H3,(H,23,24,25)(H,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16809
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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n/an/a 130n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380251
PNG
(CHEMBL2017220)
Show SMILES CCc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8/c1-2-16-5-3-4-6-17(16)27-21-18-19(20(26-14-25-18)24-13-15-7-8-15)28-22(29-21)30-11-9-23-10-12-30/h3-6,14-15,23H,2,7-13H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380285
PNG
(CHEMBL2017254)
Show SMILES CNCCN(C)c1nc(Nc2ccccc2SC)c2ncnc(NCC3CC3)c2n1
Show InChI InChI=1S/C21H28N8S/c1-22-10-11-29(2)21-27-18-17(24-13-25-19(18)23-12-14-8-9-14)20(28-21)26-15-6-4-5-7-16(15)30-3/h4-7,13-14,22H,8-12H2,1-3H3,(H,23,24,25)(H,26,27,28)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380286
PNG
(CHEMBL2017255)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN(C)C)CC1
Show InChI InChI=1S/C25H34N8S/c1-32(2)15-18-10-12-33(13-11-18)25-30-22-21(27-16-28-23(22)26-14-17-8-9-17)24(31-25)29-19-6-4-5-7-20(19)34-3/h4-7,16-18H,8-15H2,1-3H3,(H,26,27,28)(H,29,30,31)
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380277
PNG
(CHEMBL2017244)
Show SMILES COCCNc1ncnc2c(Nc3ccccc3SC)nc(nc12)N1CCNCC1
Show InChI InChI=1S/C20H26N8OS/c1-29-12-9-22-18-17-16(23-13-24-18)19(25-14-5-3-4-6-15(14)30-2)27-20(26-17)28-10-7-21-8-11-28/h3-6,13,21H,7-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate add...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
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n/an/a 150n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
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