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Compile Data Set for Download or QSAR

Found 70 hits with Last Name = 'lubbers' and Initial = 'nl'   
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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))		BDBM16016
PNG
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1
Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK3

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM16016
PNG
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1
Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205246
PNG
((S)-(-)-N-(1-(3-(2-(4-isopropoxyphenoxy)thiazol-5-...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)-c2cc(on2)[C@H](C)NC(C)=O)cc1
Show InChI InChI=1S/C19H21N3O4S/c1-11(2)24-14-5-7-15(8-6-14)25-19-20-10-18(27-19)16-9-17(26-22-16)12(3)21-13(4)23/h5-12H,1-4H3,(H,21,23)/t12-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50203981
PNG
(CHEMBL376717 | N-(4-(2-(4-(cyclopropylmethoxy)phen...)
Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1
Show InChI InChI=1S/C19H20N2O3S/c1-13(21-14(2)22)3-10-18-11-20-19(25-18)24-17-8-6-16(7-9-17)23-12-15-4-5-15/h6-9,11,13,15H,4-5,12H2,1-2H3,(H,21,22)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205248
PNG
(CHEMBL220271 | N-(1-(3-(2-(4-isopropoxyphenoxy)thi...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)-c2cc(on2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C19H21N3O4S/c1-11(2)24-14-5-7-15(8-6-14)25-19-20-10-18(27-19)16-9-17(26-22-16)12(3)21-13(4)23/h5-12H,1-4H3,(H,21,23)
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n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205245
PNG
(1-(4-(2-(4-(cyclopropylmethoxy)phenoxy)thiazol-5-y...)
Show SMILES CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1
Show InChI InChI=1S/C19H21N3O3S/c1-13(22-18(23)20-2)3-10-17-11-21-19(26-17)25-16-8-6-15(7-9-16)24-12-14-4-5-14/h6-9,11,13-14H,4-5,12H2,1-2H3,(H2,20,22,23)
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n/an/a 9n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205243
PNG
(CHEMBL220321 | N-(4-(2-(3-chloro-4-(cyclopropylmet...)
Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1
Show InChI InChI=1S/C19H20ClN3O2S/c1-12(23-13(2)24)3-7-16-11-22-19(26-16)25-15-6-8-18(17(20)9-15)21-10-14-4-5-14/h6,8-9,11-12,14,21H,4-5,10H2,1-2H3,(H,23,24)
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n/an/a 14n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50189630
PNG
(CHEMBL377212 | N-(4-(2-(4-isopropoxyphenoxy)thiazo...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)C#CC(C)NC(C)=O)cc1
Show InChI InChI=1S/C18H20N2O3S/c1-12(2)22-15-6-8-16(9-7-15)23-18-19-11-17(24-18)10-5-13(3)20-14(4)21/h6-9,11-13H,1-4H3,(H,20,21)
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n/an/a 19n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM15913
PNG
(2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)
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n/an/a 19n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50205246
PNG
((S)-(-)-N-(1-(3-(2-(4-isopropoxyphenoxy)thiazol-5-...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)-c2cc(on2)[C@H](C)NC(C)=O)cc1
Show InChI InChI=1S/C19H21N3O4S/c1-11(2)24-14-5-7-15(8-6-14)25-19-20-10-18(27-19)16-9-17(26-22-16)12(3)21-13(4)23/h5-12H,1-4H3,(H,21,23)/t12-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 expressed in HEK293 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103304
PNG
(3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCOC(C2)c2nnn[nH]2)cc1[N+]([O-])=O |w:14.14|
Show InChI InChI=1S/C23H24N6O4S/c1-15(2)17-5-3-4-6-20(17)34-21-9-7-16(13-18(21)29(31)32)8-10-22(30)28-11-12-33-19(14-28)23-24-26-27-25-23/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,24,25,26,27)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50194856
PNG
(CHEMBL374269 | N-(4-(methylsulfonyl)benzyl)-4-amin...)
Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CC3)n2)cc1
Show InChI InChI=1S/C19H20N4O4S/c1-28(25,26)14-6-4-12(5-7-14)10-22-18(24)17-8-16(21)15(9-20)19(23-17)27-11-13-2-3-13/h4-8,13H,2-3,10-11H2,1H3,(H2,21,23)(H,22,24)
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n/an/a 23n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM15918
PNG
(2-pyridinecarboxamide deriv. 12 | 4-Amino-5-chloro...)
Show SMILES CCOc1nc(cc(N)c1Cl)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18ClN3O4S/c1-3-24-16-14(17)12(18)8-13(20-16)15(21)19-9-10-4-6-11(7-5-10)25(2,22)23/h4-8H,3,9H2,1-2H3,(H2,18,20)(H,19,21)
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n/an/a 24n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103302
PNG
(4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CNC(=O)N1CCN(CC1)C(=O)C=Cc1ccc(Sc2ccccc2C(C)C)c(c1)[N+]([O-])=O |w:12.12|
Show InChI InChI=1S/C24H28N4O4S/c1-17(2)19-6-4-5-7-21(19)33-22-10-8-18(16-20(22)28(31)32)9-11-23(29)26-12-14-27(15-13-26)24(30)25-3/h4-11,16-17H,12-15H2,1-3H3,(H,25,30)
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103296
PNG
(1-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl...)
Show SMILES OC(=O)C1CCCN(C1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3NO5S/c25-24(26,27)18-12-15(4-8-22(29)28-9-1-2-16(14-28)23(30)31)3-7-21(18)34-17-5-6-19-20(13-17)33-11-10-32-19/h3-8,12-13,16H,1-2,9-11,14H2,(H,30,31)/b8-4+
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205249
PNG
(CHEMBL222464 | methyl 4-(2-(4-(cyclopropylmethoxy)...)
Show SMILES COC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1
Show InChI InChI=1S/C19H20N2O4S/c1-13(21-18(22)23-2)3-10-17-11-20-19(26-17)25-16-8-6-15(7-9-16)24-12-14-4-5-14/h6-9,11,13-14H,4-5,12H2,1-2H3,(H,21,22)
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n/an/a 26n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205247
PNG
(CHEMBL219902 | N-(1-(2'-(4-isopropoxyphenoxy)-2,5'...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)-c2ncc(s2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C19H21N3O3S2/c1-11(2)24-14-5-7-15(8-6-14)25-19-21-10-17(27-19)18-20-9-16(26-18)12(3)22-13(4)23/h5-12H,1-4H3,(H,22,23)
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n/an/a 28n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103295
PNG
(1-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3NO5S/c25-24(26,27)18-13-15(2-6-22(29)28-9-7-16(8-10-28)23(30)31)1-5-21(18)34-17-3-4-19-20(14-17)33-12-11-32-19/h1-6,13-14,16H,7-12H2,(H,30,31)/b6-2+
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50196993
PNG
(4-amino-N-((4-chloropyridin-3-yl)methyl)-5-cyano-6...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1cnccc1Cl
Show InChI InChI=1S/C15H14ClN5O2/c1-2-23-15-10(6-17)12(18)5-13(21-15)14(22)20-8-9-7-19-4-3-11(9)16/h3-5,7H,2,8H2,1H3,(H2,18,21)(H,20,22)
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103305
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCCC(C2)C(O)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H26N2O5S/c1-16(2)19-7-3-4-8-21(19)32-22-11-9-17(14-20(22)26(30)31)10-12-23(27)25-13-5-6-18(15-25)24(28)29/h3-4,7-12,14,16,18H,5-6,13,15H2,1-2H3,(H,28,29)/b12-10+
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103288
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H26N2O5S/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)26(30)31)8-10-23(27)25-13-11-18(12-14-25)24(28)29/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,29)/b10-8+
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n/an/a 31n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50189615
PNG
(1-(4-(2-(4-isopropoxyphenoxy)thiazol-5-yl)but-3-yn...)
Show SMILES CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
Show InChI InChI=1S/C18H21N3O3S/c1-12(2)23-14-6-8-15(9-7-14)24-18-20-11-16(25-18)10-5-13(3)21-17(22)19-4/h6-9,11-13H,1-4H3,(H2,19,21,22)
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n/an/a 32n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50196992
PNG
((Z)-4-(3-(4-(3-(dimethylamino)propoxy)phenyl)-3-hy...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2cccc(C#CC(O)c3ccc(OCCCN(C)C)cc3)c12 |w:19.20|
Show InChI InChI=1S/C28H29N3O4/c1-31(2)16-5-17-35-21-11-8-19(9-12-21)25(32)13-10-20-6-4-7-23-27(20)22(28(33)30-23)18-24-26(34-3)14-15-29-24/h4,6-9,11-12,14-15,18,25,29,32H,5,16-17H2,1-3H3,(H,30,33)/b22-18-
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n/an/a 34n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50189628
PNG
((S)-(-)-{3-[2-(4-isopropoxy-phenoxy)-thiazol-4-yl]...)
Show SMILES COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
Show InChI InChI=1S/C18H20N2O4S/c1-12(2)23-14-6-8-15(9-7-14)24-18-19-11-16(25-18)10-5-13(3)20-17(21)22-4/h6-9,11-13H,1-4H3,(H,20,21)/t13-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50092956
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-isopropyl-phen...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(CC2)C(C)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+
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n/an/a 44n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103291
PNG
(4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES COC(=O)C1CN(CCN1C)C(=O)\C=C\c1ccc(Sc2ccccc2C(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C25H29N3O5S/c1-17(2)19-7-5-6-8-22(19)34-23-11-9-18(15-20(23)28(31)32)10-12-24(29)27-14-13-26(3)21(16-27)25(30)33-4/h5-12,15,17,21H,13-14,16H2,1-4H3/b12-10+
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n/an/a 45n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50205250
PNG
(CHEMBL220825 | N-(4-(2-(4-isopropoxyphenoxy)thiazo...)
Show SMILES CCC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
Show InChI InChI=1S/C19H22N2O3S/c1-5-18(22)21-14(4)6-11-17-12-20-19(25-17)24-16-9-7-15(8-10-16)23-13(2)3/h7-10,12-14H,5H2,1-4H3,(H,21,22)
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n/an/a 47n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 expressed in SF9 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50196997
PNG
(CHEMBL240859 | N-(4-(phenylsulfinyl)benzyl)-4-amin...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(=O)c1ccccc1
Show InChI InChI=1S/C22H20N4O3S/c1-2-29-22-18(13-23)19(24)12-20(26-22)21(27)25-14-15-8-10-17(11-9-15)30(28)16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H2,24,26)(H,25,27)
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103297
PNG
(1-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-3-[4-(2-iso...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCC3(CC2)OCCO3)cc1[N+]([O-])=O
Show InChI InChI=1S/C25H28N2O5S/c1-18(2)20-5-3-4-6-22(20)33-23-9-7-19(17-21(23)27(29)30)8-10-24(28)26-13-11-25(12-14-26)31-15-16-32-25/h3-10,17-18H,11-16H2,1-2H3/b10-8+
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n/an/a 55n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103301
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(=O)CC2)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H24N2O4S/c1-16(2)19-5-3-4-6-21(19)30-22-9-7-17(15-20(22)25(28)29)8-10-23(27)24-13-11-18(26)12-14-24/h3-10,15-16H,11-14H2,1-2H3/b10-8+
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n/an/a 60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103294
PNG
(4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES COC(=O)C1CN(CCN1)C(=O)\C=C\c1ccc(Sc2ccccc2C(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-20(22)27(30)31)9-11-23(28)26-13-12-25-19(15-26)24(29)32-3/h4-11,14,16,19,25H,12-13,15H2,1-3H3/b11-9+
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n/an/a 60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50196994
PNG
(4-amino-5-cyano-6-ethoxy-N-(2-(5-nitropyridin-2-yl...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCCNc1ccc(cn1)[N+]([O-])=O
Show InChI InChI=1S/C16H17N7O4/c1-2-27-16-11(8-17)12(18)7-13(22-16)15(24)20-6-5-19-14-4-3-10(9-21-14)23(25)26/h3-4,7,9H,2,5-6H2,1H3,(H2,18,22)(H,19,21)(H,20,24)
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n/an/a 61n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103298
PNG
(3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(CC2)C(=O)c2ccncc2)cc1[N+]([O-])=O
Show InChI InChI=1S/C28H28N4O4S/c1-20(2)23-5-3-4-6-25(23)37-26-9-7-21(19-24(26)32(35)36)8-10-27(33)30-15-17-31(18-16-30)28(34)22-11-13-29-14-12-22/h3-14,19-20H,15-18H2,1-2H3/b10-8+
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n/an/a 66n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))		BDBM15918
PNG
(2-pyridinecarboxamide deriv. 12 | 4-Amino-5-chloro...)
Show SMILES CCOc1nc(cc(N)c1Cl)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18ClN3O4S/c1-3-24-16-14(17)12(18)8-13(20-16)15(21)19-9-10-4-6-11(7-5-10)25(2,22)23/h4-8H,3,9H2,1-2H3,(H2,18,20)(H,19,21)
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n/an/a 74n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK2

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103307
PNG
(4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCNC(C2)C(=O)N(C)C)cc1[N+]([O-])=O
Show InChI InChI=1S/C25H30N4O4S/c1-17(2)19-7-5-6-8-22(19)34-23-11-9-18(15-21(23)29(32)33)10-12-24(30)28-14-13-26-20(16-28)25(31)27(3)4/h5-12,15,17,20,26H,13-14,16H2,1-4H3/b12-10+
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n/an/a 75n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50194908
PNG
(CHEMBL219112 | N-(4-(methylsulfonyl)benzyl)-4-amin...)
Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(n2)-c2ccsc2)cc1
Show InChI InChI=1S/C19H16N4O3S2/c1-28(25,26)14-4-2-12(3-5-14)10-22-19(24)17-8-16(21)15(9-20)18(23-17)13-6-7-27-11-13/h2-8,11H,10H2,1H3,(H2,21,23)(H,22,24)
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n/an/a 81n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103299
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)S(O)(=O)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/b10-8+
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n/an/a 90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50205248
PNG
(CHEMBL220271 | N-(1-(3-(2-(4-isopropoxyphenoxy)thi...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)-c2cc(on2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C19H21N3O4S/c1-11(2)24-14-5-7-15(8-6-14)25-19-20-10-18(27-19)16-9-17(26-22-16)12(3)21-13(4)23/h5-12H,1-4H3,(H,21,23)
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n/an/a 93n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 expressed in HEK293 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50194904
PNG
(CHEMBL375795 | N-(4-(methylsulfonyl)benzyl)-4-amin...)
Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCCC3)n2)cc1
Show InChI InChI=1S/C20H23N5O3S/c1-29(27,28)15-8-6-13(7-9-15)12-23-20(26)18-10-17(22)16(11-21)19(25-18)24-14-4-2-3-5-14/h6-10,14H,2-5,12H2,1H3,(H,23,26)(H3,22,24,25)
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n/an/a 96n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))		BDBM15913
PNG
(2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)
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n/an/a 120n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK2

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50196998
PNG
(CHEMBL391502 | N-(4-(phenylsulfonyl)benzyl)-4-amin...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H20N4O4S/c1-2-30-22-18(13-23)19(24)12-20(26-22)21(27)25-14-15-8-10-17(11-9-15)31(28,29)16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H2,24,26)(H,25,27)
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n/an/a 130n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103293
PNG
(3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(C)CC2)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H27N3O3S/c1-17(2)19-6-4-5-7-21(19)30-22-10-8-18(16-20(22)26(28)29)9-11-23(27)25-14-12-24(3)13-15-25/h4-11,16-17H,12-15H2,1-3H3/b11-9+
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n/an/a 130n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103303
PNG
(4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES COC(=O)N1CCN(C(C1)C(O)=O)C(=O)\C=C\c1ccc(Sc2ccccc2C(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C25H27N3O7S/c1-16(2)18-6-4-5-7-21(18)36-22-10-8-17(14-19(22)28(33)34)9-11-23(29)27-13-12-26(25(32)35-3)15-20(27)24(30)31/h4-11,14,16,20H,12-13,15H2,1-3H3,(H,30,31)/b11-9+
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n/an/a 130n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103290
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluorome...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CC=CC2C(O)=O)cc1C(F)(F)F |c:21|
Show InChI InChI=1S/C24H22F3NO3S/c1-15(2)17-6-3-4-8-20(17)32-21-11-9-16(14-18(21)24(25,26)27)10-12-22(29)28-13-5-7-19(28)23(30)31/h3-12,14-15,19H,13H2,1-2H3,(H,30,31)/b12-10+
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n/an/a 130n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50092943
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(2,4-dic...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C21H19Cl3N2O2S/c1-14(27)25-8-10-26(11-9-25)21(28)7-3-15-2-5-19(17(23)12-15)29-20-6-4-16(22)13-18(20)24/h2-7,12-13H,8-11H2,1H3/b7-3+
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n/an/a 140n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50205247
PNG
(CHEMBL219902 | N-(1-(2'-(4-isopropoxyphenoxy)-2,5'...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)-c2ncc(s2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C19H21N3O3S2/c1-11(2)24-14-5-7-15(8-6-14)25-19-21-10-17(27-19)18-20-9-16(26-18)12(3)22-13(4)23/h5-12H,1-4H3,(H,22,23)
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n/an/a 210n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 expressed in HEK293 cells

J Med Chem 50: 1078-82 (2007)


Article DOI: 10.1021/jm070035a
BindingDB Entry DOI: 10.7270/Q24F1QCB
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103306
PNG
(1-(3-Hydroxymethyl-piperazin-1-yl)-3-[4-(2-isoprop...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCNC(CO)C2)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H27N3O4S/c1-16(2)19-5-3-4-6-21(19)31-22-9-7-17(13-20(22)26(29)30)8-10-23(28)25-12-11-24-18(14-25)15-27/h3-10,13,16,18,24,27H,11-12,14-15H2,1-2H3/b10-8+
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n/an/a 280n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103292
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES COC(=O)C1CNCCN1C(=O)\C=C\c1ccc(Sc2ccccc2C(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-19(22)27(30)31)9-11-23(28)26-13-12-25-15-20(26)24(29)32-3/h4-11,14,16,20,25H,12-13,15H2,1-3H3/b11-9+
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n/an/a 340n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50103289
PNG
(3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCNCC2)cc1[N+]([O-])=O
Show InChI InChI=1S/C22H25N3O3S/c1-16(2)18-5-3-4-6-20(18)29-21-9-7-17(15-19(21)25(27)28)8-10-22(26)24-13-11-23-12-14-24/h3-10,15-16,23H,11-14H2,1-2H3/b10-8+
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n/an/a 450n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50092941
PNG
(3-[3-Chloro-4-(2,4-dichloro-phenylsulfanyl)-phenyl...)
Show SMILES Clc1ccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C19H16Cl3NO2S/c20-14-3-5-18(16(22)12-14)26-17-4-1-13(11-15(17)21)2-6-19(24)23-7-9-25-10-8-23/h1-6,11-12H,7-10H2/b6-2+
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n/an/a 460n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)

J Med Chem 44: 2913-20 (2001)


BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
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