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Compile Data Set for Download or QSAR

Found 238 hits with Last Name = 'craik' and Initial = 'cs'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50581791
PNG
(CHEMBL5073221)
Show SMILES NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 0.0320n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type HIV-1 protease assessed as initial inhibition constant by spectrophotometric analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02177
BindingDB Entry DOI: 10.7270/Q208695M
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518599
PNG
(CHEMBL4454016)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H50N10O6S/c1-18(2)17-24(41-29(47)23(13-14-26(34)44)40-28(46)22(38-19(3)43)10-6-7-15-33)30(48)39-21(11-8-16-37-32(35)36)27(45)31-42-20-9-4-5-12-25(20)49-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17,33H2,1-3H3,(H2,34,44)(H,38,43)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518590
PNG
(CHEMBL4548036)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C30H30N6O4S/c31-29(32)33-15-7-13-24(27(38)28-36-23-12-5-6-14-25(23)41-28)35-26(37)16-34-30(39)40-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-6,8-12,14,22,24H,7,13,15-17H2,(H,34,39)(H,35,37)(H4,31,32,33)/t24-/m0/s1
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 0.130n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518598
PNG
(CHEMBL4540950)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C30H47N9O6S/c1-17(2)15-22(38-26(43)21(10-6-7-13-31)37-28(45)23(16-40)35-18(3)41)27(44)36-20(11-8-14-34-30(32)33)25(42)29-39-19-9-4-5-12-24(19)46-29/h4-5,9,12,17,20-23,40H,6-8,10-11,13-16,31H2,1-3H3,(H,35,41)(H,36,44)(H,37,45)(H,38,43)(H4,32,33,34)/t20-,21-,22-,23-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50032697
PNG
(CHEMBL3354675)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H46N12O6S/c34-20(5-3-15-40-32(36)37)28(49)43-23(13-14-26(35)47)29(50)44-24(17-18-9-11-19(46)12-10-18)30(51)42-22(7-4-16-41-33(38)39)27(48)31-45-21-6-1-2-8-25(21)52-31/h1-2,6,8-12,20,22-24,46H,3-5,7,13-17,34H2,(H2,35,47)(H,42,51)(H,43,49)(H,44,50)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-/m0/s1
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 0.180n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518597
PNG
(CHEMBL4469801)
Show SMILES NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N7O4S/c35-18-8-7-15-28(41-34(44)45-20-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25)31(43)39-27(16-9-19-38-33(36)37)30(42)32-40-26-14-5-6-17-29(26)46-32/h1-6,10-14,17,25,27-28H,7-9,15-16,18-20,35H2,(H,39,43)(H,41,44)(H4,36,37,38)/t27-,28-/m0/s1
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 0.220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518606
PNG
(CHEMBL4562668)
Show SMILES C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C31H32N6O4S/c1-18(35-31(40)41-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23)28(39)36-25(14-8-16-34-30(32)33)27(38)29-37-24-13-6-7-15-26(24)42-29/h2-7,9-13,15,18,23,25H,8,14,16-17H2,1H3,(H,35,40)(H,36,39)(H4,32,33,34)/t18-,25-/m0/s1
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 0.360n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518609
PNG
(CHEMBL4571215)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H34N6O4S/c34-32(35)36-17-7-14-26(29(40)31-38-25-13-5-6-16-28(25)44-31)37-30(41)27-15-8-18-39(27)33(42)43-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24/h1-6,9-13,16,24,26-27H,7-8,14-15,17-19H2,(H,37,41)(H4,34,35,36)/t26-,27-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518599
PNG
(CHEMBL4454016)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H50N10O6S/c1-18(2)17-24(41-29(47)23(13-14-26(34)44)40-28(46)22(38-19(3)43)10-6-7-15-33)30(48)39-21(11-8-16-37-32(35)36)27(45)31-42-20-9-4-5-12-25(20)49-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17,33H2,1-3H3,(H2,34,44)(H,38,43)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1
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 0.550n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518605
PNG
(CHEMBL4567317)
Show SMILES NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H35N7O5S/c34-28(41)16-15-26(40-33(44)45-18-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23)30(43)38-25(13-7-17-37-32(35)36)29(42)31-39-24-12-5-6-14-27(24)46-31/h1-6,8-12,14,23,25-26H,7,13,15-18H2,(H2,34,41)(H,38,43)(H,40,44)(H4,35,36,37)/t25-,26-/m0/s1
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 0.650n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50032933
PNG
(CHEMBL3356592)
Show SMILES CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C31H46N10O6S/c1-19(42)38-22(10-5-6-14-32)27(45)40-23(12-13-25(33)43)28(46)41-24(18-20-8-3-2-4-9-20)29(47)39-21(11-7-15-37-31(34)35)26(44)30-36-16-17-48-30/h2-4,8-9,16-17,21-24H,5-7,10-15,18,32H2,1H3,(H2,33,43)(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H4,34,35,37)/t21-,22-,23-,24-/m0/s1
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 0.690n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518596
PNG
(CHEMBL4463174)
Show SMILES NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H33N7O5S/c33-27(40)16-25(39-32(43)44-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22)29(42)37-24(13-7-15-36-31(34)35)28(41)30-38-23-12-5-6-14-26(23)45-30/h1-6,8-12,14,22,24-25H,7,13,15-17H2,(H2,33,40)(H,37,42)(H,39,43)(H4,34,35,36)/t24-,25-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50251208
PNG
(CHEMBL4088272)
Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6|
Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
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 2n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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 2n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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 2.5n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from the Sigma2 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518598
PNG
(CHEMBL4540950)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C30H47N9O6S/c1-17(2)15-22(38-26(43)21(10-6-7-13-31)37-28(45)23(16-40)35-18(3)41)27(44)36-20(11-8-14-34-30(32)33)25(42)29-39-19-9-4-5-12-24(19)46-29/h4-5,9,12,17,20-23,40H,6-8,10-11,13-16,31H2,1-3H3,(H,35,41)(H,36,44)(H,37,45)(H,38,43)(H4,32,33,34)/t20-,21-,22-,23-/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518607
PNG
(CHEMBL4562796)
Show SMILES NC(=N)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N9O4S/c35-32(36)39-17-7-14-26(29(44)31-42-25-13-5-6-16-28(25)48-31)41-30(45)27(15-8-18-40-33(37)38)43-34(46)47-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24/h1-6,9-13,16,24,26-27H,7-8,14-15,17-19H2,(H,41,45)(H,43,46)(H4,35,36,39)(H4,37,38,40)/t26-,27-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518603
PNG
(CHEMBL4472544)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C31H32N6O5S/c32-30(33)34-15-7-13-24(27(39)29-36-23-12-5-6-14-26(23)43-29)35-28(40)25(16-38)37-31(41)42-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-6,8-12,14,22,24-25,38H,7,13,15-17H2,(H,35,40)(H,37,41)(H4,32,33,34)/t24-,25-/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518591
PNG
(CHEMBL4552828)
Show SMILES CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H36N6O4S2/c1-44-18-16-27(39-33(42)43-19-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24)30(41)37-26(14-8-17-36-32(34)35)29(40)31-38-25-13-6-7-15-28(25)45-31/h2-7,9-13,15,24,26-27H,8,14,16-19H2,1H3,(H,37,41)(H,39,42)(H4,34,35,36)/t26-,27-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518593
PNG
(CHEMBL4467638)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H34N6O6S/c34-32(35)36-17-7-13-25(29(42)31-38-24-12-5-6-14-27(24)46-31)37-30(43)26(15-16-28(40)41)39-33(44)45-18-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-6,8-12,14,23,25-26H,7,13,15-18H2,(H,37,43)(H,39,44)(H,40,41)(H4,34,35,36)/t25-,26-/m0/s1
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 7.20n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 10n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518604
PNG
(CHEMBL4551624)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H34N8O4S/c35-33(36)38-15-7-13-27(30(43)32-41-26-12-5-6-14-29(26)47-32)40-31(44)28(16-20-17-37-19-39-20)42-34(45)46-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-6,8-12,14,17,19,25,27-28H,7,13,15-16,18H2,(H,37,39)(H,40,44)(H,42,45)(H4,35,36,38)/t27-,28-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518595
PNG
(CHEMBL4472547)
Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H36N6O4S/c1-19(2)28(39-33(42)43-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24)30(41)37-26(15-9-17-36-32(34)35)29(40)31-38-25-14-7-8-16-27(25)44-31/h3-8,10-14,16,19,24,26,28H,9,15,17-18H2,1-2H3,(H,37,41)(H,39,42)(H4,34,35,36)/t26-,28-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 20n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Muscarinic acetylcholine receptor M1 (CHRM1) by displacement of 3H-QNB

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518601
PNG
(CHEMBL4460256)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C37H36N6O5S/c38-36(39)40-19-7-13-30(33(45)35-42-29-12-5-6-14-32(29)49-35)41-34(46)31(20-22-15-17-23(44)18-16-22)43-37(47)48-21-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28/h1-6,8-12,14-18,28,30-31,44H,7,13,19-21H2,(H,41,46)(H,43,47)(H4,38,39,40)/t30-,31-/m0/s1
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 25n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 25n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from the Sigma2 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 28n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Muscarinic acetylcholine receptor M5 (CHRM5) by displacement of 3H-QNB

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Hepatocyte growth factor activator


(Homo sapiens (Human))		BDBM50518599
PNG
(CHEMBL4454016)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H50N10O6S/c1-18(2)17-24(41-29(47)23(13-14-26(34)44)40-28(46)22(38-19(3)43)10-6-7-15-33)30(48)39-21(11-8-16-37-32(35)36)27(45)31-42-20-9-4-5-12-25(20)49-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17,33H2,1-3H3,(H2,34,44)(H,38,43)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22-,23-,24-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by flu...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Hepatocyte growth factor activator


(Homo sapiens (Human))		BDBM50518598
PNG
(CHEMBL4540950)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C30H47N9O6S/c1-17(2)15-22(38-26(43)21(10-6-7-13-31)37-28(45)23(16-40)35-18(3)41)27(44)36-20(11-8-14-34-30(32)33)25(42)29-39-19-9-4-5-12-24(19)46-29/h4-5,9,12,17,20-23,40H,6-8,10-11,13-16,31H2,1-3H3,(H,35,41)(H,36,44)(H,37,45)(H,38,43)(H4,32,33,34)/t20-,21-,22-,23-/m0/s1
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 33n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by flu...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 54n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Muscarinic acetylcholine receptor M4 (CHRM4) by displacement of 3H-QNB

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 56n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Muscarinic acetylcholine receptor M3 (CHRM3) by displacement of 3H-QNB

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518608
PNG
(CHEMBL4561858)
Show SMILES CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H38N6O4S/c1-20(2)18-28(40-34(43)44-19-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25)31(42)38-27(15-9-17-37-33(35)36)30(41)32-39-26-14-7-8-16-29(26)45-32/h3-8,10-14,16,20,25,27-28H,9,15,17-19H2,1-2H3,(H,38,42)(H,40,43)(H4,35,36,37)/t27-,28-/m0/s1
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 67n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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 79n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50004780
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Mn]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1C=C1 |c:1,20,48,58,74,t:8,22,24,32,39,45,66|
Show InChI InChI=1S/C50H46N4O12.Mn/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11-12,17-20,30,41-42H,6,8,10,13-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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 85n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease

J Med Chem 35: 3426-8 (1992)


BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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 95n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from the Sigma2 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))		BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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 95n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from the Sigma2 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518602
PNG
(CHEMBL4462941)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H32N6O6S/c33-31(34)35-15-7-13-24(28(41)30-37-23-12-5-6-14-26(23)45-30)36-29(42)25(16-27(39)40)38-32(43)44-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-6,8-12,14,22,24-25H,7,13,15-17H2,(H,36,42)(H,38,43)(H,39,40)(H4,33,34,35)/t24-,25-/m0/s1
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 98n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518607
PNG
(CHEMBL4562796)
Show SMILES NC(=N)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N9O4S/c35-32(36)39-17-7-14-26(29(44)31-42-25-13-5-6-16-28(25)48-31)41-30(45)27(15-8-18-40-33(37)38)43-34(46)47-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24/h1-6,9-13,16,24,26-27H,7-8,14-15,17-19H2,(H,41,45)(H,43,46)(H4,35,36,39)(H4,37,38,40)/t26-,27-/m0/s1
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 102n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518597
PNG
(CHEMBL4469801)
Show SMILES NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N7O4S/c35-18-8-7-15-28(41-34(44)45-20-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25)31(43)39-27(16-9-19-38-33(36)37)30(42)32-40-26-14-5-6-17-29(26)46-32/h1-6,10-14,17,25,27-28H,7-9,15-16,18-20,35H2,(H,39,43)(H,41,44)(H4,36,37,38)/t27-,28-/m0/s1
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 104n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518596
PNG
(CHEMBL4463174)
Show SMILES NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H33N7O5S/c33-27(40)16-25(39-32(43)44-17-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22)29(42)37-24(13-7-15-36-31(34)35)28(41)30-38-23-12-5-6-14-26(23)45-30/h1-6,8-12,14,22,24-25H,7,13,15-17H2,(H2,33,40)(H,37,42)(H,39,43)(H4,34,35,36)/t24-,25-/m0/s1
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 106n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518605
PNG
(CHEMBL4567317)
Show SMILES NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H35N7O5S/c34-28(41)16-15-26(40-33(44)45-18-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23)30(43)38-25(13-7-17-37-32(35)36)29(42)31-39-24-12-5-6-14-27(24)46-31/h1-6,8-12,14,23,25-26H,7,13,15-18H2,(H2,34,41)(H,38,43)(H,40,44)(H4,35,36,37)/t25-,26-/m0/s1
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 116n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 117n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Muscarinic acetylcholine receptor M2 (CHRM2) by displacement of 3H-QNB

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518595
PNG
(CHEMBL4472547)
Show SMILES CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H36N6O4S/c1-19(2)28(39-33(42)43-18-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24)30(41)37-26(15-9-17-36-32(34)35)29(40)31-38-25-14-7-8-16-27(25)44-31/h3-8,10-14,16,19,24,26,28H,9,15,17-18H2,1-2H3,(H,37,41)(H,39,42)(H4,34,35,36)/t26-,28-/m0/s1
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 125n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50467780
PNG
(CHEBI:5801 | Hydroxychloroquine | acs.jmedchem.1c0...)
Show SMILES CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
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 126n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1 |c:1,20,48,58,t:8,22,24,32,39,45,66,73|
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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 140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease

J Med Chem 35: 3426-8 (1992)


BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 158n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 170n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Alpha-2A (ADRA2A) adrenergic receptor by displacement of [3H]-rauwolscine

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50518600
PNG
(CHEMBL4455095)
Show SMILES C[C@@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C32H34N6O5S/c1-18(39)27(38-32(42)43-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23)29(41)36-25(14-8-16-35-31(33)34)28(40)30-37-24-13-6-7-15-26(24)44-30/h2-7,9-13,15,18,23,25,27,39H,8,14,16-17H2,1H3,(H,36,41)(H,38,42)(H4,33,34,35)/t18-,25+,27+/m1/s1
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 180n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain preincubated for 30 mins followed by Boc-QAR-AMC substrate addition a...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50518592
PNG
(CHEMBL4528632)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C37H36N6O4S/c38-36(39)40-20-10-18-30(33(44)35-42-29-17-8-9-19-32(29)48-35)41-34(45)31(21-23-11-2-1-3-12-23)43-37(46)47-22-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h1-9,11-17,19,28,30-31H,10,18,20-22H2,(H,41,45)(H,43,46)(H4,38,39,40)/t30-,31-/m0/s1
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 188n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by...

J Med Chem 62: 480-490 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01536
BindingDB Entry DOI: 10.7270/Q2D50RBN
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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 224n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Activity of compound against Alpha 2C (ADRA2C) adrenergic receptor by displacement of [3H]-rauwolscine

Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
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