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Compile Data Set for Download or QSAR

Found 276 hits with Last Name = 'connolly' and Initial = 'k'   
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
Caspase-1


(Homo sapiens (Human))		BDBM12066
PNG
((3S)-3-({2-[4-(butan-2-yl)-3-methylphenoxy]benzene...)
Show SMILES CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1C |r|
Show InChI InChI=1S/C21H25NO6S/c1-4-14(2)18-10-9-17(11-15(18)3)28-19-7-5-6-8-20(19)29(26,27)22-16(13-23)12-21(24)25/h5-11,13-14,16,22H,4,12H2,1-3H3,(H,24,25)/t14?,16-/m0/s1
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 100 -41.6n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12064
PNG
((3S)-3-({2-[3-methyl-4-(propan-2-yl)phenoxy]benzen...)
Show SMILES CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1C |r|
Show InChI InChI=1S/C20H23NO6S/c1-13(2)17-9-8-16(10-14(17)3)27-18-6-4-5-7-19(18)28(25,26)21-15(12-22)11-20(23)24/h4-10,12-13,15,21H,11H2,1-3H3,(H,23,24)/t15-/m0/s1
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 110 -41.3n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12070
PNG
((3S)-4-oxo-3-{[2-(4-phenylphenoxy)benzene]sulfonam...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)-c1ccccc1)C=O |r|
Show InChI InChI=1S/C22H19NO6S/c24-15-18(14-22(25)26)23-30(27,28)21-9-5-4-8-20(21)29-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13,15,18,23H,14H2,(H,25,26)/t18-/m0/s1
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 290 -38.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12062
PNG
((3S)-4-oxo-3-({2-[3-(propan-2-yl)phenoxy]benzene}s...)
Show SMILES CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)c1 |r|
Show InChI InChI=1S/C19H21NO6S/c1-13(2)14-6-5-7-16(10-14)26-17-8-3-4-9-18(17)27(24,25)20-15(12-21)11-19(22)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,22,23)/t15-/m0/s1
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 410 -37.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12058
PNG
((3S)-3-{[2-(3-methylphenoxy)benzene]sulfonamido}-4...)
Show SMILES Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)c1 |r|
Show InChI InChI=1S/C17H17NO6S/c1-12-5-4-6-14(9-12)24-15-7-2-3-8-16(15)25(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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 430 -37.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12067
PNG
((3S)-4-oxo-3-({2-[4-(pentan-3-yl)phenoxy]benzene}s...)
Show SMILES CCC(CC)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C21H25NO6S/c1-3-15(4-2)16-9-11-18(12-10-16)28-19-7-5-6-8-20(19)29(26,27)22-17(14-23)13-21(24)25/h5-12,14-15,17,22H,3-4,13H2,1-2H3,(H,24,25)/t17-/m0/s1
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 440 -37.7n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12061
PNG
((3S)-4-oxo-3-{[2-(3,4,5-trimethylphenoxy)benzene]s...)
Show SMILES Cc1cc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc(C)c1C |r|
Show InChI InChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)/t15-/m0/s1
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 450 -37.7n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12065
PNG
((3S)-3-({2-[4-(butan-2-yl)phenoxy]benzene}sulfonam...)
Show SMILES CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C20H23NO6S/c1-3-14(2)15-8-10-17(11-9-15)27-18-6-4-5-7-19(18)28(25,26)21-16(13-22)12-20(23)24/h4-11,13-14,16,21H,3,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1
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 490 -37.5n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12063
PNG
((3S)-4-oxo-3-({2-[4-(propan-2-yl)phenoxy]benzene}s...)
Show SMILES CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C19H21NO6S/c1-13(2)14-7-9-16(10-8-14)26-17-5-3-4-6-18(17)27(24,25)20-15(12-21)11-19(22)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,22,23)/t15-/m0/s1
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 620 -36.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12068
PNG
((3S)-3-{[2-(4-cyclopentylphenoxy)benzene]sulfonami...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)C1CCCC1)C=O |r|
Show InChI InChI=1S/C21H23NO6S/c23-14-17(13-21(24)25)22-29(26,27)20-8-4-3-7-19(20)28-18-11-9-16(10-12-18)15-5-1-2-6-15/h3-4,7-12,14-15,17,22H,1-2,5-6,13H2,(H,24,25)/t17-/m0/s1
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 880 -36.0n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12069
PNG
((3S)-3-{[2-(4-cyclohexylphenoxy)benzene]sulfonamid...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)C1CCCCC1)C=O |r|
Show InChI InChI=1S/C22H25NO6S/c24-15-18(14-22(25)26)23-30(27,28)21-9-5-4-8-20(21)29-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-13,15-16,18,23H,1-3,6-7,14H2,(H,25,26)/t18-/m0/s1
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 900 -35.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12060
PNG
((3S)-3-{[2-(2,3-dimethylphenoxy)benzene]sulfonamid...)
Show SMILES Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)c1C |r|
Show InChI InChI=1S/C18H19NO6S/c1-12-6-5-8-15(13(12)2)25-16-7-3-4-9-17(16)26(23,24)19-14(11-20)10-18(21)22/h3-9,11,14,19H,10H2,1-2H3,(H,21,22)/t14-/m0/s1
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 1.00E+3 -35.6n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12059
PNG
((3S)-3-{[2-(4-methylphenoxy)benzene]sulfonamido}-4...)
Show SMILES Cc1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C17H17NO6S/c1-12-6-8-14(9-7-12)24-15-4-2-3-5-16(15)25(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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 1.10E+3 -35.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12055
PNG
((3S)-4-oxo-3-[(2-phenylbenzene)sulfonamido]butanoi...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1-c1ccccc1)C=O |r|
Show InChI InChI=1S/C16H15NO5S/c18-11-13(10-16(19)20)17-23(21,22)15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,13,17H,10H2,(H,19,20)/t13-/m0/s1
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 1.60E+3 -34.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12056
PNG
((3S)-4-oxo-3-[(2-phenoxybenzene)sulfonamido]butano...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccccc1)C=O |r|
Show InChI InChI=1S/C16H15NO6S/c18-11-12(10-16(19)20)17-24(21,22)15-9-5-4-8-14(15)23-13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,19,20)/t12-/m0/s1
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 2.40E+3 -33.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12057
PNG
((3S)-3-{[2-(2-methylphenoxy)benzene]sulfonamido}-4...)
Show SMILES Cc1ccccc1Oc1ccccc1S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C17H17NO6S/c1-12-6-2-3-7-14(12)24-15-8-4-5-9-16(15)25(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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 3.00E+3 -32.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM12071
PNG
(4-[4-(2-{[(2S)-1-carboxy-3-oxopropan-2-yl]sulfamoy...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)-c1ccc(cc1)C(O)=O)C=O |r|
Show InChI InChI=1S/C23H19NO8S/c25-14-18(13-22(26)27)24-33(30,31)21-4-2-1-3-20(21)32-19-11-9-16(10-12-19)15-5-7-17(8-6-15)23(28)29/h1-12,14,18,24H,13H2,(H,26,27)(H,28,29)/t18-/m0/s1
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 4.20E+3 -31.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...

Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))		BDBM50048241
PNG
((3S,4S)-3-Acetyl-4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(C1)C(C)=O
Show InChI InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3/t17-,21-/m0/s1
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PubMed
 7.90E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research

Curated by ChEMBL


Assay Description
Inhibition of human Phosphodiesterase 7

J Med Chem 38: 4972-5 (1996)


BindingDB Entry DOI: 10.7270/Q24748ZN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50048241
PNG
((3S,4S)-3-Acetyl-4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(C1)C(C)=O
Show InChI InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3/t17-,21-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research

Curated by ChEMBL


Assay Description
Inhibition of bovine Phosphodiesterase 2

J Med Chem 38: 4972-5 (1996)


BindingDB Entry DOI: 10.7270/Q24748ZN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50048241
PNG
((3S,4S)-3-Acetyl-4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(C1)C(C)=O
Show InChI InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3/t17-,21-/m0/s1
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Glaxo Wellcome Research

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5 isolated from human trachea

J Med Chem 38: 4972-5 (1996)


BindingDB Entry DOI: 10.7270/Q24748ZN
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575601
PNG
(CHEMBL4858933)
Show SMILES Cc1sc(cc1C1OCCc2ccc(Cl)nc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575593
PNG
(CHEMBL4878832)
Show SMILES CC(O)(c1csc(c1)C(=O)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O)c1cccc(Br)n1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575590
PNG
(CHEMBL4864361)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(C(O)c2cccc(Cl)n2)c(Cl)s1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575588
PNG
(CHEMBL4854038)
Show SMILES Cc1sc(cc1C(N)c1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575591
PNG
(CHEMBL4850183)
Show SMILES CC(O)(c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Cl)c1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575600
PNG
(CHEMBL4873487)
Show SMILES Cc1sc(cc1C1OCCc2cccnc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575587
PNG
(CHEMBL4852516)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(C(O)c2cccc(Cl)c2)c(Cl)s1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575599
PNG
(CHEMBL4848140)
Show SMILES Cc1sc(cc1C1OCCc2ccccc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575592
PNG
(CHEMBL4860917)
Show SMILES CC(N)(c1csc(c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Cl)c1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575586
PNG
(CHEMBL4848442)
Show SMILES Cc1sc(cc1C(O)c1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575589
PNG
(CHEMBL4877684)
Show SMILES NC(c1cc(sc1Cl)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1)c1cccc(Cl)c1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575568
PNG
(CHEMBL4870385)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(Br)c2)n1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575604
PNG
(CHEMBL4873956)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(C2NCCc3ccc(Cl)cc23)c(Cl)s1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575596
PNG
(CHEMBL4848114)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)[C@@H]1OCCc2ccccc12 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575594
PNG
(CHEMBL4856793)
Show SMILES Cc1sc(cc1C1OCCc2ccc(Cl)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575594
PNG
(CHEMBL4856793)
Show SMILES Cc1sc(cc1C1OCCc2ccc(Cl)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575597
PNG
(CHEMBL4861509)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)C1OCCc2ccc(Cl)cc12 |r|
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575579
PNG
(CHEMBL4847817)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(Br)c2)c1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575565
PNG
(CHEMBL4864280)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(Cl)c2)n1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575576
PNG
(CHEMBL4874906)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(Br)n2)n1 |r|
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575606
PNG
(CHEMBL4856040)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)C1NCCc2ccc(Cl)cc12 |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575595
PNG
(CHEMBL4849766)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(C2OCCc3ccc(Cl)cc23)c(Cl)s1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575581
PNG
(CHEMBL4860263)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)C(O)c1cccc(Cl)c1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575581
PNG
(CHEMBL4860263)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)C(O)c1cccc(Cl)c1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM462705
PNG
(US10780090, Compound I-43 | {(1R,2S,4R)-4-[(5-{[4-...)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(Cc2cccc(Cl)c2)cs1
Show InChI InChI=1S/C22H23ClN4O5S2/c23-16-3-1-2-13(5-16)4-14-6-20(33-11-14)21(29)18-9-25-12-26-22(18)27-17-7-15(19(28)8-17)10-32-34(24,30)31/h1-3,5-6,9,11-12,15,17,19,28H,4,7-8,10H2,(H2,24,30,31)(H,25,26,27)/t15-,17-,19+/m1/s1
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575605
PNG
(CHEMBL4865157)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)C1NCCc2ccccc12 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM462958
PNG
(US10780090, Compound I-263a | US10780090, Compound...)
Show SMILES Cc1sc(cc1[C@@H]1NCCc2ccc(Cl)cc12)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575575
PNG
(CHEMBL4870143)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(Cl)n2)n1 |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575555
PNG
(CHEMBL4878088)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](O)[C@@H]1O |r|
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TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575570
PNG
(CHEMBL4865787)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(c2)C#C)n1 |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01491
BindingDB Entry DOI: 10.7270/Q2PK0KZ8
More data for this
Ligand-Target Pair
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