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Compile Data Set for Download or QSAR

Found 371 hits with Last Name = 'gordon' and Initial = 'e'   
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
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368791
PNG
(CHEMBL4171931)
Show SMILES Nc1nc(NCCCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C20H21FN8O4S/c21-34(31,32)14-8-6-13(7-9-14)17(30)23-10-2-1-3-11-24-19-26-18(22)29-20(27-19)25-16(28-29)15-5-4-12-33-15/h4-9,12H,1-3,10-11H2,(H,23,30)(H3,22,24,25,26,27,28)
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 0.617n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368789
PNG
(CHEMBL4164058)
Show SMILES Nc1nc(NCCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C19H19FN8O4S/c20-33(30,31)13-7-5-12(6-8-13)16(29)22-9-1-2-10-23-18-25-17(21)28-19(26-18)24-15(27-28)14-4-3-11-32-14/h3-8,11H,1-2,9-10H2,(H,22,29)(H3,21,23,24,25,26,27)
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 0.891n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368790
PNG
(CHEMBL4159904)
Show SMILES Nc1nc(NCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H17FN8O4S/c19-32(29,30)12-6-4-11(5-7-12)15(28)21-8-2-9-22-17-24-16(20)27-18(25-17)23-14(26-27)13-3-1-10-31-13/h1,3-7,10H,2,8-9H2,(H,21,28)(H3,20,22,23,24,25,26)
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 1n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368792
PNG
(CHEMBL4167502)
Show SMILES Nc1nc(NCCCCCN(CC#C)C(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H23FN8O4S/c1-2-13-31(20(33)16-8-10-17(11-9-16)37(24,34)35)14-5-3-4-12-26-22-28-21(25)32-23(29-22)27-19(30-32)18-7-6-15-36-18/h1,6-11,15H,3-5,12-14H2,(H3,25,26,27,28,29,30)
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 1.5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
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 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 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
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368791
PNG
(CHEMBL4171931)
Show SMILES Nc1nc(NCCCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C20H21FN8O4S/c21-34(31,32)14-8-6-13(7-9-14)17(30)23-10-2-1-3-11-24-19-26-18(22)29-20(27-19)25-16(28-29)15-5-4-12-33-15/h4-9,12H,1-3,10-11H2,(H,23,30)(H3,22,24,25,26,27,28)
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 2.80n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368792
PNG
(CHEMBL4167502)
Show SMILES Nc1nc(NCCCCCN(CC#C)C(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H23FN8O4S/c1-2-13-31(20(33)16-8-10-17(11-9-16)37(24,34)35)14-5-3-4-12-26-22-28-21(25)32-23(29-22)27-19(30-32)18-7-6-15-36-18/h1,6-11,15H,3-5,12-14H2,(H3,25,26,27,28,29,30)
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 3.90n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368790
PNG
(CHEMBL4159904)
Show SMILES Nc1nc(NCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H17FN8O4S/c19-32(29,30)12-6-4-11(5-7-12)15(28)21-8-2-9-22-17-24-16(20)27-18(25-17)23-14(26-27)13-3-1-10-31-13/h1,3-7,10H,2,8-9H2,(H,21,28)(H3,20,22,23,24,25,26)
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 5.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50368789
PNG
(CHEMBL4164058)
Show SMILES Nc1nc(NCCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C19H19FN8O4S/c20-33(30,31)13-7-5-12(6-8-13)16(29)22-9-1-2-10-23-18-25-17(21)28-19(26-18)24-15(27-28)14-4-3-11-32-14/h3-8,11H,1-2,9-10H2,(H,22,29)(H3,21,23,24,25,26,27)
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 6.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs

J Med Chem 61: 7892-7901 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00860
BindingDB Entry DOI: 10.7270/Q2RF5XJ5
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
Caspase-3


(Homo sapiens (Human))		BDBM226
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
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
Caspase-3


(Homo sapiens (Human))		BDBM223
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM280
PNG
((S)-5-{[5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-p...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O |r|
Show InChI InChI=1S/C17H16N4O9S/c22-8-10(3-15(24)25)21-16(26)9-5-18-14(19-6-9)7-20-31(29,30)11-1-2-13(23)12(4-11)17(27)28/h1-2,4-6,8,10,20,23H,3,7H2,(H,21,26)(H,24,25)(H,27,28)/t10-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM263
PNG
((S)-5-({5-[1-Carboxymethyl-2-oxo-3-(pyridin-3-ylme...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1cccnc1 |r|
Show InChI InChI=1S/C24H23N3O9S3/c28-19-5-4-16(8-17(19)24(33)34)39(35,36)26-11-15-3-6-21(38-15)23(32)27-18(9-22(30)31)20(29)13-37-12-14-2-1-7-25-10-14/h1-8,10,18,26,28H,9,11-13H2,(H,27,32)(H,30,31)(H,33,34)/t18-/m0/s1
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 20 -43.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
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
Beta-secretase 1 [22-454]


(Homo sapiens (Human))		BDBM16292
PNG
(3-N-[(2S,3S,5R)-3-amino-5-[(4-fluorophenyl)carbamo...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C[C@@H](C)C(=O)Nc1ccc(F)cc1 |r|
Show InChI InChI=1S/C33H41FN4O3/c1-4-18-38(19-5-2)33(41)26-13-9-12-25(22-26)32(40)37-30(21-24-10-7-6-8-11-24)29(35)20-23(3)31(39)36-28-16-14-27(34)15-17-28/h6-17,22-23,29-30H,4-5,18-21,35H2,1-3H3,(H,36,39)(H,37,40)/t23-,29+,30+/m1/s1
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 26 -42.9n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...

J Med Chem 49: 839-42 (2006)


Article DOI: 10.1021/jm0509142
BindingDB Entry DOI: 10.7270/Q2PV6HM0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
Caspase-3


(Homo sapiens (Human))		BDBM224
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1
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 30 -42.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM264
PNG
((S)-5-({5-[1-Carboxymethyl-2-oxo-3-(pyridin-4-ylme...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccncc1 |r|
Show InChI InChI=1S/C24H23N3O9S3/c28-19-3-2-16(9-17(19)24(33)34)39(35,36)26-11-15-1-4-21(38-15)23(32)27-18(10-22(30)31)20(29)13-37-12-14-5-7-25-8-6-14/h1-9,18,26,28H,10-13H2,(H,27,32)(H,30,31)(H,33,34)/t18-/m0/s1
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 30 -42.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM222
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1
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 30 -42.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Beta-secretase 1 [22-454]


(Homo sapiens (Human))		BDBM16291
PNG
(3-N-[(2S,3S,5R)-3-amino-5-{[(1S)-1-(benzylcarbamoy...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C39H53N5O4/c1-6-21-44(22-7-2)39(48)32-20-14-19-31(25-32)37(46)42-34(24-29-15-10-8-11-16-29)33(40)23-28(5)36(45)43-35(27(3)4)38(47)41-26-30-17-12-9-13-18-30/h8-20,25,27-28,33-35H,6-7,21-24,26,40H2,1-5H3,(H,41,47)(H,42,46)(H,43,45)/t28-,33+,34+,35+/m1/s1
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 33 -42.3n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...

J Med Chem 49: 839-42 (2006)


Article DOI: 10.1021/jm0509142
BindingDB Entry DOI: 10.7270/Q2PV6HM0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM227
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)sc1C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
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 40 -42.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM225
PNG
((S)-5-5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-thi...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O |r|
Show InChI InChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
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 50 -41.7n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM221
PNG
(5-{[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O |r|
Show InChI InChI=1S/C18H17N3O9S/c22-9-12(5-16(24)25)21-17(26)10-1-2-11(19-7-10)8-20-31(29,30)13-3-4-15(23)14(6-13)18(27)28/h1-4,6-7,9,12,20,23H,5,8H2,(H,21,26)(H,24,25)(H,27,28)/t12-/m0/s1
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 50 -41.7n/an/an/an/an/a7.425



Sunesis Pharmaceuticals





J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
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
Caspase-3


(Homo sapiens (Human))		BDBM232
PNG
((S)-5-({3-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)on1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C24H22ClN3O10S2/c25-17-4-2-1-3-13(17)11-39-12-21(30)18(9-22(31)32)27-23(33)19-7-14(38-28-19)10-26-40(36,37)15-5-6-20(29)16(8-15)24(34)35/h1-8,18,26,29H,9-12H2,(H,27,33)(H,31,32)(H,34,35)/t18-/m0/s1
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 60 -41.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10193
PNG
(5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1cccc(Cl)c1)C=O |r|
Show InChI InChI=1S/C23H25ClN2O9S/c24-15-5-3-4-14(10-15)18(22(31)26-16(13-27)11-21(29)30)6-1-2-9-25-36(34,35)17-7-8-20(28)19(12-17)23(32)33/h3-5,7-8,10,12-13,16,18,25,28H,1-2,6,9,11H2,(H,26,31)(H,29,30)(H,32,33)/t16-,18?/m0/s1
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 70 -40.4n/an/an/an/an/a7.422



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM230
PNG
((S)-5-{[5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-t...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O |r|
Show InChI InChI=1S/C16H15N3O9S2/c20-7-8(3-14(22)23)19-15(24)12-5-17-13(29-12)6-18-30(27,28)9-1-2-11(21)10(4-9)16(25)26/h1-2,4-5,7-8,18,21H,3,6H2,(H,19,24)(H,22,23)(H,25,26)/t8-/m0/s1
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 70 -40.8n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10198
PNG
(5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1cccs1)C=O |r|
Show InChI InChI=1S/C21H24N2O9S2/c24-12-13(10-19(26)27)23-20(28)15(18-5-3-9-33-18)4-1-2-8-22-34(31,32)14-6-7-17(25)16(11-14)21(29)30/h3,5-7,9,11-13,15,22,25H,1-2,4,8,10H2,(H,23,28)(H,26,27)(H,29,30)/t13-,15?/m0/s1
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 70 -40.8n/an/an/an/an/an/a25



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
More data for this
Ligand-Target Pair
Beta-secretase 1 [22-454]


(Homo sapiens (Human))		BDBM16286
PNG
(3-N-[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-met...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H54N4O5/c1-8-18-40(19-9-2)36(45)29-17-13-16-28(22-29)34(43)38-30(20-24(3)4)31(41)21-26(7)33(42)39-32(25(5)6)35(44)37-23-27-14-11-10-12-15-27/h10-17,22,24-26,30-32,41H,8-9,18-21,23H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)/t26-,30+,31+,32+/m1/s1
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 71 -40.4n/an/an/an/an/a4.522



Sunesis



Assay Description
Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...

J Med Chem 49: 839-42 (2006)


Article DOI: 10.1021/jm0509142
BindingDB Entry DOI: 10.7270/Q2PV6HM0
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
Caspase-7


(Homo sapiens (Human))		BDBM222
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1
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 90 -40.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM223
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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 90 -40.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM224
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1
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 90 -40.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM229
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)cn1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-22(32)19(8-23(33)34)30-24(35)20-11-27-15(9-28-20)10-29-41(38,39)16-5-6-21(31)17(7-16)25(36)37/h1-7,9,11,19,29,31H,8,10,12-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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 90 -40.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM219
PNG
(5-({[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methy...)
Show SMILES CN(Cc1ccc(s1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl)Cc1ccc(O)c(c1)C(O)=O |r|
Show InChI InChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1
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 90 -40.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM914
PNG
(Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
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 100 -41.6 125n/an/an/an/a5.537



Bristol-Myers Squibb Company



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 37: 1758-68 (1994)


Article DOI: 10.1021/jm00038a005
BindingDB Entry DOI: 10.7270/Q257196C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))		BDBM10205
PNG
((3S)-4-oxo-3-(6-{[3-(5-oxo-4,5-dihydro-1,2,4-oxadi...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1cccc(c1)-c1nc(=O)o[nH]1)c1ccccc1)C=O |r|
Show InChI InChI=1S/C24H26N4O8S/c29-15-18(14-21(30)31)26-23(32)20(16-7-2-1-3-8-16)11-4-5-12-25-37(34,35)19-10-6-9-17(13-19)22-27-24(33)36-28-22/h1-3,6-10,13,15,18,20,25H,4-5,11-12,14H2,(H,26,32)(H,30,31)(H,27,28,33)/t18-,20?/m0/s1
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 100 -40.0n/an/an/an/an/an/a25



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10189
PNG
(5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1F)C=O |r|
Show InChI InChI=1S/C23H25FN2O9S/c24-19-7-2-1-5-16(19)17(22(31)26-14(13-27)11-21(29)30)6-3-4-10-25-36(34,35)15-8-9-20(28)18(12-15)23(32)33/h1-2,5,7-9,12-14,17,25,28H,3-4,6,10-11H2,(H,26,31)(H,29,30)(H,32,33)/t14-,17?/m0/s1
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 100 -39.6n/an/an/an/an/a7.422



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10188
PNG
(5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1)C=O |r|
Show InChI InChI=1S/C23H26N2O9S/c26-14-16(12-21(28)29)25-22(30)18(15-6-2-1-3-7-15)8-4-5-11-24-35(33,34)17-9-10-20(27)19(13-17)23(31)32/h1-3,6-7,9-10,13-14,16,18,24,27H,4-5,8,11-12H2,(H,25,30)(H,28,29)(H,31,32)/t16-,18?/m0/s1
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 100 -39.6n/an/an/an/an/a7.422



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10196
PNG
(5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}...)
Show SMILES Cc1cccc(c1)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C24H28N2O9S/c1-15-5-4-6-16(11-15)19(23(31)26-17(14-27)12-22(29)30)7-2-3-10-25-36(34,35)18-8-9-21(28)20(13-18)24(32)33/h4-6,8-9,11,13-14,17,19,25,28H,2-3,7,10,12H2,1H3,(H,26,31)(H,29,30)(H,32,33)/t17-,19?/m0/s1
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 100 -39.6n/an/an/an/an/a7.422



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10199
PNG
(5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccsc1)C=O |r|
Show InChI InChI=1S/C21H24N2O9S2/c24-11-14(9-19(26)27)23-20(28)16(13-6-8-33-12-13)3-1-2-7-22-34(31,32)15-4-5-18(25)17(10-15)21(29)30/h4-6,8,10-12,14,16,22,25H,1-3,7,9H2,(H,23,28)(H,26,27)(H,29,30)/t14-,16?/m0/s1
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 100 -40.0n/an/an/an/an/an/a25



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

Bioorg Med Chem Lett 13: 3651-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.024
BindingDB Entry DOI: 10.7270/Q2MK6B3T
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
Caspase-7


(Homo sapiens (Human))		BDBM225
PNG
((S)-5-5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-thi...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O |r|
Show InChI InChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
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 120 -39.5n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
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