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Compile Data Set for Download or QSAR

Found 2093 hits with Last Name = 'ma' and Initial = 'q'   
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
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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0.100n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063581
PNG
(CHEMBL3398612)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)|
Show InChI InChI=1S/C26H28ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28-29H2,(H,30,35)/b22-18-/t16-,17-,21-/m0/s1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50603070
PNG
(CHEMBL5197177)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1ncc2c(n1)[nH][nH]c2=O
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3.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50517021
PNG
(CHEMBL4445985)
Show SMILES CC(C)CCOc1ccc(cc1C#N)-c1ncc(C(O)=O)c(=N)[nH]1
Show InChI InChI=1S/C17H18N4O3/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)16-20-9-13(17(22)23)15(19)21-16/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H2,19,20,21)
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4.20n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed type inhibition of bovine xanthine oxidase using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and ...


Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.061
BindingDB Entry DOI: 10.7270/Q2ST7T69
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50517021
PNG
(CHEMBL4445985)
Show SMILES CC(C)CCOc1ccc(cc1C#N)-c1ncc(C(O)=O)c(=N)[nH]1
Show InChI InChI=1S/C17H18N4O3/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)16-20-9-13(17(22)23)15(19)21-16/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H2,19,20,21)
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4.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572517
PNG
(CHEMBL4865339)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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9n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50570624
PNG
(CHEMBL4869246)
Show SMILES CC(C)CCOc1ccc(cc1C#N)-c1nccc(O)n1
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18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed type inhibition of bovine milk xanthine oxidase assessed as inhibitory constant using xanthine as substrate preincubated for 15 mins followed b...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116117
BindingDB Entry DOI: 10.7270/Q261144N
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572518
PNG
(CHEMBL4849470)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50603060
PNG
(CHEMBL5186383)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nccc(n1)C(O)=O
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24n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572513
PNG
(CHEMBL4862896)
Show SMILES CC(C)CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572515
PNG
(CHEMBL4863349)
Show SMILES CC#CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50603046
PNG
(CHEMBL5189353)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1ncc(cn1)C(O)=O
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33n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572519
PNG
(CHEMBL4849888)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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34n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572514
PNG
(CHEMBL4854946)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C#C)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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53n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572520
PNG
(CHEMBL4875072)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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56n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572523
PNG
(CHEMBL4872704)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ncccn2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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81n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50002465
PNG
(AZTMPPNP3'-azidothymidine 5'-[alpha,beta-imido]tri...)
Show SMILES Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H15N6O12P3/c1-4-3-15(9(17)11-7(4)16)6-2-5(12-13-10)8(25-6)26-30(23,24)27-29(21,22)14-28(18,19)20/h3,5-6,8H,2H2,1H3,(H,23,24)(H,11,16,17)(H4,14,18,19,20,21,22)/p-4/t5-,6-,8-/m1/s1
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87n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).


J Med Chem 35: 1938-41 (1992)


BindingDB Entry DOI: 10.7270/Q25B0336
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50517021
PNG
(CHEMBL4445985)
Show SMILES CC(C)CCOc1ccc(cc1C#N)-c1ncc(C(O)=O)c(=N)[nH]1
Show InChI InChI=1S/C17H18N4O3/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)16-20-9-13(17(22)23)15(19)21-16/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)(H2,19,20,21)
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127n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed type inhibition of bovine xanthine oxidase using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and ...


Eur J Med Chem 181: (2019)


Article DOI: 10.1016/j.ejmech.2019.07.061
BindingDB Entry DOI: 10.7270/Q2ST7T69
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50002470
PNG
(AZTTP3'-azido-3'-deoxythymidine 5'-triphosphate)
Show SMILES Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H14N5O13P3/c1-4-3-14(9(16)11-7(4)15)6-2-5(12-13-10)8(24-6)25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5-6,8H,2H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,8-/m1/s1
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130n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).


J Med Chem 35: 1938-41 (1992)


BindingDB Entry DOI: 10.7270/Q25B0336
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50002470
PNG
(AZTTP3'-azido-3'-deoxythymidine 5'-triphosphate)
Show SMILES Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H14N5O13P3/c1-4-3-14(9(16)11-7(4)15)6-2-5(12-13-10)8(24-6)25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5-6,8H,2H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,8-/m1/s1
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130n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).


J Med Chem 35: 1938-41 (1992)


BindingDB Entry DOI: 10.7270/Q25B0336
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50564058
PNG
(CHEMBL4792232)
Show SMILES O=c1[nH]c(no1)-c1ccc2n(cc(C#N)c2c1)C1CCCC1
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138n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed type inhibition of bovine xanthine oxidase assessed as inhibitory constant using xanthine as substrate preincubated for 25 mins followed by sub...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112077
BindingDB Entry DOI: 10.7270/Q2280CCG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572522
PNG
(CHEMBL4864164)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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155n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572512
PNG
(CHEMBL4872406)
Show SMILES CC(C)C(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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156n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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190n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) pr...


J Med Chem 62: 7160-7184 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00735
BindingDB Entry DOI: 10.7270/Q22R3W2M
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50572517
PNG
(CHEMBL4865339)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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192n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to plasma kallikrein (unknown origin) assessed as inhibition constant using D-Pro-Phe,Arg,pNa,2HCl as substrate preincubated for 10 ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569138
PNG
(CHEMBL4871070)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3cc(Cl)ccc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572516
PNG
(CHEMBL4856139)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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259n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569140
PNG
(CHEMBL4863792)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3cc(Br)ccc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)
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280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572507
PNG
(CHEMBL4854369)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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356n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572521
PNG
(CHEMBL4868504)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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366n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572511
PNG
(CHEMBL4846470)
Show SMILES CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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392n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572506
PNG
(CHEMBL4879256)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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486n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569136
PNG
(CHEMBL4874111)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(F)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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490n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569137
PNG
(CHEMBL4860936)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(Cl)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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680n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50140241
PNG
(Allopurinol | Aloral | Aluline 100 | Aluline 300 |...)
Show SMILES O=c1[nH]cnc2[nH]ncc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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700n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114086
BindingDB Entry DOI: 10.7270/Q27085HM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572508
PNG
(CHEMBL4865716)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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962n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569139
PNG
(CHEMBL4863780)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(Br)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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1.02E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569144
PNG
(CHEMBL4861981)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccc(F)cc2)c1[N+]([O-])=O |r|
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1.03E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569143
PNG
(CHEMBL4876458)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2cccc(F)c2)c1[N+]([O-])=O |r|
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1.14E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569158
PNG
(CHEMBL4856044)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccco2)c1[N+]([O-])=O |r|
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1.19E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569135
PNG
(CHEMBL4874952)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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1.28E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569159
PNG
(CHEMBL4870214)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2cccs2)c1[N+]([O-])=O |r|
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1.36E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569142
PNG
(CHEMBL4877534)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccc(C)cc23)C(F)(F)F)c2ccccc2)c1[N+]([O-])=O |r|
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1.42E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569152
PNG
(CHEMBL4859985)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccc(C)cc2)c1[N+]([O-])=O |r|
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1.49E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569149
PNG
(CHEMBL4877092)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccc(Br)cc2)c1[N+]([O-])=O |r|
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1.87E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50518879
PNG
(CHEMBL4450911)
Show SMILES C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C15H18BNO3S/c1-10(9-21)15(18)17-14(16(19)20)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10,14,19-21H,9H2,1H3,(H,17,18)/t10-,14+/m1/s1
PDB

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2.03E+3n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) pr...


J Med Chem 62: 7160-7184 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00735
BindingDB Entry DOI: 10.7270/Q22R3W2M
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569154
PNG
(CHEMBL4860559)
Show SMILES CC(C)c1ccc(cc1)[C@H]1[C@@H](N[C@]2([C@@H]1c1onc(C)c1[N+]([O-])=O)C(=O)Nc1ccccc21)C(F)(F)F |r|
PDB
MMDB

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2.26E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50569156
PNG
(CHEMBL4878727)
Show SMILES Cc1noc([C@@H]2[C@H]([C@@H](N[C@@]22C(=O)Nc3ccccc23)C(F)(F)F)c2ccc(Cl)c(Cl)c2)c1[N+]([O-])=O |r|
PDB
MMDB

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2.36E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50002468
PNG
(TMPNPPthymidine 5'-[alpha,beta-imido]triphosphate)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@H](OP([O-])(=O)NP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H16N3O13P3/c1-4-3-12(9(15)10-7(4)14)6-2-5(13)8(23-6)24-26(16,17)11-27(18,19)25-28(20,21)22/h3,5-6,8,13H,2H2,1H3,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/p-4/t5-,6-,8-/m1/s1
PDB
MMDB

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PubMed
2.40E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).


J Med Chem 35: 1938-41 (1992)


BindingDB Entry DOI: 10.7270/Q25B0336
More data for this
Ligand-Target Pair
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