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Compile Data Set for Download or QSAR

Found 505 hits with Last Name = 'bhatia' and Initial = 'pa'   
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
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50102712
PNG
(2-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-pyraz...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2cc3ccccn3n2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)14-16-13-18-3-1-2-8-23(18)20-16/h1-8,13H,9-12,14H2
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2.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145078
PNG
(2-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-b...)
Show SMILES COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C19H22N4O/c1-24-18-9-5-4-8-17(18)23-12-10-22(11-13-23)14-19-20-15-6-2-3-7-16(15)21-19/h2-9H,10-14H2,1H3,(H,20,21)
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4.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145081
PNG
(2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-5-1-4-8-17(14)23-11-9-22(10-12-23)13-18-20-15-6-2-3-7-16(15)21-18/h1-8H,9-13H2,(H,20,21)
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8.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145081
PNG
(2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-5-1-4-8-17(14)23-11-9-22(10-12-23)13-18-20-15-6-2-3-7-16(15)21-18/h1-8H,9-13H2,(H,20,21)
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8.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145076
PNG
(2-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-4-3-5-15(12-14)23-10-8-22(9-11-23)13-18-20-16-6-1-2-7-17(16)21-18/h1-7,12H,8-11,13H2,(H,20,21)
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9.60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145076
PNG
(2-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-4-3-5-15(12-14)23-10-8-22(9-11-23)13-18-20-16-6-1-2-7-17(16)21-18/h1-7,12H,8-11,13H2,(H,20,21)
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9.60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145084
PNG
(2-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-5-7-15(8-6-14)23-11-9-22(10-12-23)13-18-20-16-3-1-2-4-17(16)21-18/h1-8H,9-13H2,(H,20,21)
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14.8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145084
PNG
(2-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-5-7-15(8-6-14)23-11-9-22(10-12-23)13-18-20-16-3-1-2-4-17(16)21-18/h1-8H,9-13H2,(H,20,21)
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14.8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145072
PNG
(2-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-b...)
Show SMILES COc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C19H22N4O/c1-24-16-8-6-15(7-9-16)23-12-10-22(11-13-23)14-19-20-17-4-2-3-5-18(17)21-19/h2-9H,10-14H2,1H3,(H,20,21)
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20.4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145083
PNG
(2-[4-(3-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-b...)
Show SMILES COc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C19H22N4O/c1-24-16-6-4-5-15(13-16)23-11-9-22(10-12-23)14-19-20-17-7-2-3-8-18(17)21-19/h2-8,13H,9-12,14H2,1H3,(H,20,21)
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26.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145079
PNG
(2-(4-Phenyl-piperazin-1-ylmethyl)-1H-benzoimidazol...)
Show SMILES C(N1CCN(CC1)c1ccccc1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)22-12-10-21(11-13-22)14-18-19-16-8-4-5-9-17(16)20-18/h1-9H,10-14H2,(H,19,20)
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52n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145080
PNG
(2-[4-(4-Fluoro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Fc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19FN4/c19-14-5-7-15(8-6-14)23-11-9-22(10-12-23)13-18-20-16-3-1-2-4-17(16)21-18/h1-8H,9-13H2,(H,20,21)
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79.6n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145075
PNG
(2-((4-(pyridin-2-yl)piperazin-1-yl)methyl)-1H-benz...)
Show SMILES C(N1CCN(CC1)c1ccccn1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20)
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167n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145071
PNG
(2-(4-Pyridin-3-yl-piperazin-1-ylmethyl)-1H-benzoim...)
Show SMILES C(N1CCN(CC1)c1cccnc1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H19N5/c1-2-6-16-15(5-1)19-17(20-16)13-21-8-10-22(11-9-21)14-4-3-7-18-12-14/h1-7,12H,8-11,13H2,(H,19,20)
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376n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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448n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145074
PNG
(2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-3H-im...)
Show SMILES Clc1ccccc1N1CCN(Cc2nc3ncccc3[nH]2)CC1
Show InChI InChI=1S/C17H18ClN5/c18-13-4-1-2-6-15(13)23-10-8-22(9-11-23)12-16-20-14-5-3-7-19-17(14)21-16/h1-7H,8-12H2,(H,19,20,21)
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719n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50102712
PNG
(2-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-pyraz...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2cc3ccccn3n2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)14-16-13-18-3-1-2-8-23(18)20-16/h1-8,13H,9-12,14H2
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1.31E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50145081
PNG
(2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-5-1-4-8-17(14)23-11-9-22(10-12-23)13-18-20-15-6-2-3-7-16(15)21-18/h1-8H,9-13H2,(H,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50145084
PNG
(2-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-5-7-15(8-6-14)23-11-9-22(10-12-23)13-18-20-16-3-1-2-4-17(16)21-18/h1-8H,9-13H2,(H,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50145082
PNG
(2-(4-Pyridin-4-yl-piperazin-1-ylmethyl)-1H-benzoim...)
Show SMILES C(N1CCN(CC1)c1ccncc1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H19N5/c1-2-4-16-15(3-1)19-17(20-16)13-21-9-11-22(12-10-21)14-5-7-18-8-6-14/h1-8H,9-13H2,(H,19,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50145074
PNG
(2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-3H-im...)
Show SMILES Clc1ccccc1N1CCN(Cc2nc3ncccc3[nH]2)CC1
Show InChI InChI=1S/C17H18ClN5/c18-13-4-1-2-6-15(13)23-10-8-22(9-11-23)12-16-20-14-5-3-7-19-17(14)21-16/h1-7H,8-12H2,(H,19,20,21)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50145076
PNG
(2-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...)
Show SMILES Clc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C18H19ClN4/c19-14-4-3-5-15(12-14)23-10-8-22(9-11-23)13-18-20-16-6-1-2-7-17(16)21-18/h1-7,12H,8-11,13H2,(H,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098480
PNG
(4-(4-Bromo-phenylsulfanyl)-thieno[2,3-c]pyridine-2...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(Br)cc3)cncc2s1
Show InChI InChI=1S/C14H9BrN2OS2/c15-8-1-3-9(4-2-8)19-12-6-17-7-13-10(12)5-11(20-13)14(16)18/h1-7H,(H2,16,18)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098517
PNG
(4-(3,4-Dimethyl-phenylsulfanyl)-thieno[2,3-c]pyrid...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1C
Show InChI InChI=1S/C16H14N2OS2/c1-9-3-4-11(5-10(9)2)20-14-7-18-8-15-12(14)6-13(21-15)16(17)19/h3-8H,1-2H3,(H2,17,19)
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n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098480
PNG
(4-(4-Bromo-phenylsulfanyl)-thieno[2,3-c]pyridine-2...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(Br)cc3)cncc2s1
Show InChI InChI=1S/C14H9BrN2OS2/c15-8-1-3-9(4-2-8)19-12-6-17-7-13-10(12)5-11(20-13)14(16)18/h1-7H,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098506
PNG
(4-(4-Chloro-phenylsulfanyl)-thieno[2,3-c]pyridine-...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(Cl)cc3)cncc2s1
Show InChI InChI=1S/C14H9ClN2OS2/c15-8-1-3-9(4-2-8)19-12-6-17-7-13-10(12)5-11(20-13)14(16)18/h1-7H,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098517
PNG
(4-(3,4-Dimethyl-phenylsulfanyl)-thieno[2,3-c]pyrid...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1C
Show InChI InChI=1S/C16H14N2OS2/c1-9-3-4-11(5-10(9)2)20-14-7-18-8-15-12(14)6-13(21-15)16(17)19/h3-8H,1-2H3,(H2,17,19)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098524
PNG
(4-Phenylsulfanyl-thieno[2,3-c]pyridine-2-carboxyli...)
Show SMILES NC(=O)c1cc2c(Sc3ccccc3)cncc2s1
Show InChI InChI=1S/C14H10N2OS2/c15-14(17)11-6-10-12(7-16-8-13(10)19-11)18-9-4-2-1-3-5-9/h1-8H,(H2,15,17)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098512
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1
Show InChI InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098524
PNG
(4-Phenylsulfanyl-thieno[2,3-c]pyridine-2-carboxyli...)
Show SMILES NC(=O)c1cc2c(Sc3ccccc3)cncc2s1
Show InChI InChI=1S/C14H10N2OS2/c15-14(17)11-6-10-12(7-16-8-13(10)19-11)18-9-4-2-1-3-5-9/h1-8H,(H2,15,17)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098512
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1
Show InChI InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098476
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(=O)NN)cc1
Show InChI InChI=1S/C15H13N3OS2/c1-9-2-4-10(5-3-9)20-13-7-17-8-14-11(13)6-12(21-14)15(19)18-16/h2-8H,16H2,1H3,(H,18,19)
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n/an/a 32n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098476
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(=O)NN)cc1
Show InChI InChI=1S/C15H13N3OS2/c1-9-2-4-10(5-3-9)20-13-7-17-8-14-11(13)6-12(21-14)15(19)18-16/h2-8H,16H2,1H3,(H,18,19)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098502
PNG
(4-(3,4-Dichloro-phenylsulfanyl)-thieno[2,3-c]pyrid...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(Cl)c(Cl)c3)cncc2s1
Show InChI InChI=1S/C14H8Cl2N2OS2/c15-9-2-1-7(3-10(9)16)20-12-5-18-6-13-8(12)4-11(21-13)14(17)19/h1-6H,(H2,17,19)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098490
PNG
(4-(4-Trifluoromethyl-phenylsulfanyl)-thieno[2,3-c]...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(cc3)C(F)(F)F)cncc2s1
Show InChI InChI=1S/C15H9F3N2OS2/c16-15(17,18)8-1-3-9(4-2-8)22-12-6-20-7-13-10(12)5-11(23-13)14(19)21/h1-7H,(H2,19,21)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098513
PNG
(4-o-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1ccccc1Sc1cncc2sc(cc12)C(N)=O
Show InChI InChI=1S/C15H12N2OS2/c1-9-4-2-3-5-11(9)19-13-7-17-8-14-10(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098514
PNG
(4-(2,4-Dimethyl-phenylsulfanyl)-thieno[2,3-c]pyrid...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)c(C)c1
Show InChI InChI=1S/C16H14N2OS2/c1-9-3-4-12(10(2)5-9)20-14-7-18-8-15-11(14)6-13(21-15)16(17)19/h3-8H,1-2H3,(H2,17,19)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098490
PNG
(4-(4-Trifluoromethyl-phenylsulfanyl)-thieno[2,3-c]...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(cc3)C(F)(F)F)cncc2s1
Show InChI InChI=1S/C15H9F3N2OS2/c16-15(17,18)8-1-3-9(4-2-8)22-12-6-20-7-13-10(12)5-11(23-13)14(19)21/h1-7H,(H2,19,21)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098515
PNG
(4-m-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1cccc(Sc2cncc3sc(cc23)C(N)=O)c1
Show InChI InChI=1S/C15H12N2OS2/c1-9-3-2-4-10(5-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098506
PNG
(4-(4-Chloro-phenylsulfanyl)-thieno[2,3-c]pyridine-...)
Show SMILES NC(=O)c1cc2c(Sc3ccc(Cl)cc3)cncc2s1
Show InChI InChI=1S/C14H9ClN2OS2/c15-8-1-3-9(4-2-8)19-12-6-17-7-13-10(12)5-11(20-13)14(16)18/h1-7H,(H2,16,18)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50029632
PNG
(3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...)
Show SMILES COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
Show InChI InChI=1S/C13H15NO3S/c1-7(2)17-11-9-6-8(16-3)4-5-10(9)18-12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50369261
PNG
(CHEMBL1907812)
Show SMILES C[C@H](CN(O)C(N)=O)C#Cc1ccc(Oc2ccc(F)cc2)o1 |r|
Show InChI InChI=1S/C16H15FN2O4/c1-11(10-19(21)16(18)20)2-5-13-8-9-15(22-13)23-14-6-3-12(17)4-7-14/h3-4,6-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).


J Med Chem 40: 1955-68 (1997)


Article DOI: 10.1021/jm9700474
BindingDB Entry DOI: 10.7270/Q2NV9JWT
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098514
PNG
(4-(2,4-Dimethyl-phenylsulfanyl)-thieno[2,3-c]pyrid...)
Show SMILES Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)c(C)c1
Show InChI InChI=1S/C16H14N2OS2/c1-9-3-4-12(10(2)5-9)20-14-7-18-8-15-11(14)6-13(21-15)16(17)19/h3-8H,1-2H3,(H2,17,19)
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n/an/a 54n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expresion of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098499
PNG
(1-(4-p-Tolylsulfanyl-thieno[2,3-c]pyridin-2-yl)-et...)
Show SMILES CC(N=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
Show InChI InChI=1S/C16H14N2OS2/c1-10-3-5-12(6-4-10)20-15-8-17-9-16-13(15)7-14(21-16)11(2)18-19/h3-9,11H,1-2H3
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n/an/a 55n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098513
PNG
(4-o-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES Cc1ccccc1Sc1cncc2sc(cc12)C(N)=O
Show InChI InChI=1S/C15H12N2OS2/c1-9-4-2-3-5-11(9)19-13-7-17-8-14-10(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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n/an/a 55n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens (Human))
BDBM50098486
PNG
(4-p-Tolylsulfanyl-thieno[2,3-c]pyridine-2-carboxyl...)
Show SMILES CON(C)C(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
Show InChI InChI=1S/C17H16N2O2S2/c1-11-4-6-12(7-5-11)22-15-9-18-10-16-13(15)8-14(23-16)17(20)19(2)21-3/h4-10H,1-3H3
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n/an/a 60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay


J Med Chem 44: 988-1002 (2001)


BindingDB Entry DOI: 10.7270/Q2CF9PC4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50058635
PNG
(CHEMBL60523 | N-{2-[({(1E)-[5-(4-fluorophenoxy)-2-...)
Show SMILES NC(=O)N(O)CCO\N=C\c1ccc(Oc2ccc(F)cc2)o1
Show InChI InChI=1S/C14H14FN3O5/c15-10-1-3-11(4-2-10)22-13-6-5-12(23-13)9-17-21-8-7-18(20)14(16)19/h1-6,9,20H,7-8H2,(H2,16,19)/b17-9+
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n/an/a 60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).


J Med Chem 40: 1955-68 (1997)


Article DOI: 10.1021/jm9700474
BindingDB Entry DOI: 10.7270/Q2NV9JWT
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50058592
PNG
(CHEMBL291993 | N-hydroxy-N-[3-(3-phenoxyphenyl)pro...)
Show SMILES NC(=O)N(O)CC#Cc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H14N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-4,6,8-10,12,20H,11H2,(H2,17,19)
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n/an/a 60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).


J Med Chem 40: 1955-68 (1997)


Article DOI: 10.1021/jm9700474
BindingDB Entry DOI: 10.7270/Q2NV9JWT
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50029778
PNG
(CHEMBL264717 | N-{3-[5-(4-fluorophenoxy)-2-furyl]p...)
Show SMILES NC(=O)N(O)CC#Cc1ccc(Oc2ccc(F)cc2)o1
Show InChI InChI=1S/C14H11FN2O4/c15-10-3-5-12(6-4-10)21-13-8-7-11(20-13)2-1-9-17(19)14(16)18/h3-8,19H,9H2,(H2,16,18)
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n/an/a 60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).


J Med Chem 40: 1955-68 (1997)


Article DOI: 10.1021/jm9700474
BindingDB Entry DOI: 10.7270/Q2NV9JWT
More data for this
Ligand-Target Pair
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