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Compile Data Set for Download or QSAR

Found 358 hits with Last Name = 'vita' and Initial = 'n'   
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
Neurotensin


(GUINEA PIG)		BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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 0.170n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 802-12 (1997)


BindingDB Entry DOI: 10.7270/Q2RR1WR1
More data for this
Ligand-Target Pair
Neurotensin/neuromedin N


(Homo sapiens (Human))		BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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 0.280n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 802-12 (1997)


BindingDB Entry DOI: 10.7270/Q2RR1WR1
More data for this
Ligand-Target Pair
Neurotensin


(GUINEA PIG)		BDBM50248034
PNG
(2-{[1-(7-Chloro-quinolin-4-yl)-5-(2,6-dimethoxy-ph...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccnc2cc(Cl)ccc12)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O |TLB:38:37:35:31.32.33,39:29:35:31.32.33,28:29:31.38.32:36.34.35,THB:38:32:29.37.36:35,39:29:31.38.32:36.34.35,28:29:35:31.32.33,33:32:29:36.34.35,33:34:29:31.38.32,(-7.63,.4,;-6.3,-.36,;-6.29,-1.9,;-7.62,-2.68,;-7.62,-4.22,;-6.29,-4.99,;-4.95,-4.22,;-3.61,-4.99,;-3.61,-6.53,;-4.95,-2.67,;-3.63,-1.9,;-2.22,-2.52,;-1.19,-1.37,;-1.97,-.04,;-3.47,-.36,;-4.62,.66,;-6.08,.17,;-7.22,1.19,;-6.91,2.71,;-5.45,3.19,;-5.14,4.69,;-3.68,5.16,;-3.37,6.67,;-2.53,4.14,;-2.85,2.64,;-4.31,2.16,;.35,-1.53,;.98,-2.93,;1.24,-.27,;2.78,-.43,;3.43,1.2,;4.84,1.23,;6.02,2.07,;5.46,3.5,;3.95,3.52,;2.87,2.58,;3.44,1.99,;4.02,.52,;5.54,.51,;3.42,-1.84,;2.51,-3.09,;4.95,-2,)|
Show InChI InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
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 3.90n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 802-12 (1997)


BindingDB Entry DOI: 10.7270/Q2RR1WR1
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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 1.00E+8n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Reversible inhibition of bovine xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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))		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))		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))		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))		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))		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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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))		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))		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))		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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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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449101
PNG
(CHEMBL3127130)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-12(7-18)15(22)21-16(19)20-14/h3-5,9H,8H2,1-2H3,(H3,19,20,21,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449100
PNG
(CHEMBL3127135)
Show SMILES Nc1nc(-c2ccc(OCC3CCOC3)c(OC(F)(F)F)c2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C17H15F3N4O4/c18-17(19,20)28-13-5-10(14-11(6-21)15(25)24-16(22)23-14)1-2-12(13)27-8-9-3-4-26-7-9/h1-2,5,9H,3-4,7-8H2,(H3,22,23,24,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
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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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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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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449104
PNG
(CHEMBL3127117)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
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))		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))		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))		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))		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))		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))		BDBM50575571
PNG
(CHEMBL4861240)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2cccc(c2)C(F)(F)F)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
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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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))		BDBM50575573
PNG
(CHEMBL4862322)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1ccn(Cc2ccc(Cl)o2)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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50281169
PNG
(CHEMBL4173846 | US20240034730, Compound 1)
Show SMILES Oc1nn2ccccc2c1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F
Show InChI InChI=1S/C20H11F4N3O2/c21-14-12(10-6-2-1-3-7-10)15(22)17(24)18(16(14)23)25-19(28)13-11-8-4-5-9-27(11)26-20(13)29/h1-9H,(H,25,28)(H,26,29)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00496
BindingDB Entry DOI: 10.7270/Q2QF8XTK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM462715
PNG
(US10780090, Compound I-51 | US10780090, Compound I...)
Show SMILES Cc1sc(cc1Cc1cccc(Cl)c1)C(=O)c1cncnc1N[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)C1
Show InChI InChI=1S/C23H25ClN4O5S2/c1-13-15(5-14-3-2-4-17(24)6-14)8-21(34-13)22(30)19-10-26-12-27-23(19)28-18-7-16(20(29)9-18)11-33-35(25,31)32/h2-4,6,8,10,12,16,18,20,29H,5,7,9,11H2,1H3,(H2,25,31,32)(H,26,27,28)/t16-,18-,20+/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))		BDBM462725
PNG
(US10780090, Compound I-59 | {(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(Br)c2)cs1
Show InChI InChI=1S/C22H23BrN4O5S2/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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449108
PNG
(CHEMBL3127134)
Show SMILES Nc1nc(-c2ccc(OCC3CC3)c(c2)C#N)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C16H13N5O2/c17-6-11-5-10(3-4-13(11)23-8-9-1-2-9)14-12(7-18)15(22)21-16(19)20-14/h3-5,9H,1-2,8H2,(H3,19,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449106
PNG
(CHEMBL3127137)
Show SMILES CC(C)COc1ccc(cc1C(F)(F)F)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C16H15F3N4O2/c1-8(2)7-25-12-4-3-9(5-11(12)16(17,18)19)13-10(6-20)14(24)23-15(21)22-13/h3-5,8H,7H2,1-2H3,(H3,21,22,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50320491
PNG
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))		BDBM50575582
PNG
(CHEMBL4862248)
Show SMILES NC(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))		BDBM50575582
PNG
(CHEMBL4862248)
Show SMILES NC(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))		BDBM50575608
PNG
(CHEMBL4851718)
Show SMILES NS(=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc1ncncc1C(=O)c1cc(cs1)C1NCc2ccc(Cl)cc12 |r|
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n/an/a 1.60n/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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449111
PNG
(CHEMBL3127131)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(N)[nH]c(=O)c1Cl
Show InChI InChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449099
PNG
(CHEMBL3127114)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(c1)C#N
Show InChI InChI=1S/C16H15ClN4O3/c17-13-14(20-16(19)21-15(13)22)10-1-2-12(11(5-10)6-18)24-8-9-3-4-23-7-9/h1-2,5,9H,3-4,7-8H2,(H3,19,20,21,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
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