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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'hales' and Initial = 'p'   
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
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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 0.130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 20S constitutive proteasome beta 5 subunit assessed as equilibrium constant using fluorogenic peptide Ac-WLA-AMC as substra...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50339127
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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 0.340n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity

Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50339126
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-sec-buty...)
Show SMILES CC[C@H](C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
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 2.11n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity

Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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 9.79n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity

Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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 487n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 20S constitutive proteasome beta 2 subunit assessed as equilibrium constant using fluorogenic peptide Ac-WLR-AMC as substra...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Monocarboxylate transporter 2


(Rattus norvegicus)		BDBM19473
PNG
(2-Oxopropanoate | 2-oxopropanoic acid | Pyruvate)
Show SMILES CC(=O)C(O)=O
Show InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
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 8.00E+4n/an/an/an/an/an/an/an/a



Physiologisch-chemisches Institut der Eberhard-Karls-Universit£t T£bingen

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes

Biochem J 341: 529-35 (1999)


BindingDB Entry DOI: 10.7270/Q2125TQV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 2


(Rattus norvegicus)		BDBM50390988
PNG
(CHEMBL445647)
Show SMILES CC(C)CC(=O)C(O)=O
Show InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
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 1.00E+5n/an/an/an/an/an/an/an/a



Physiologisch-chemisches Institut der Eberhard-Karls-Universit£t T£bingen

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes

Biochem J 341: 529-35 (1999)


BindingDB Entry DOI: 10.7270/Q2125TQV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 2


(Rattus norvegicus)		BDBM50390989
PNG
(CHEMBL146554)
Show SMILES CC(C)C(=O)C(O)=O
Show InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
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 3.00E+5n/an/an/an/an/an/an/an/a



Physiologisch-chemisches Institut der Eberhard-Karls-Universit£t T£bingen

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes

Biochem J 341: 529-35 (1999)


BindingDB Entry DOI: 10.7270/Q2125TQV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 2


(Rattus norvegicus)		BDBM50390990
PNG
(CHEMBL2074691)
Show SMILES CC(=O)CC([O-])=O
Show InChI InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
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 8.00E+5n/an/an/an/an/an/an/an/a



Physiologisch-chemisches Institut der Eberhard-Karls-Universit£t T£bingen

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes

Biochem J 341: 529-35 (1999)


BindingDB Entry DOI: 10.7270/Q2125TQV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 2


(Rattus norvegicus)		BDBM50270275
PNG
(3-OH butyrate | 3-OH-butyrate | 3-hydroxybutanoate...)
Show SMILES CC(O)CC([O-])=O
Show InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1
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 1.20E+6n/an/an/an/an/an/an/an/a



Physiologisch-chemisches Institut der Eberhard-Karls-Universit£t T£bingen

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes

Biochem J 341: 529-35 (1999)


BindingDB Entry DOI: 10.7270/Q2125TQV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 0.440n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21488
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(C)cc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 1.40n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21486
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cccc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)7-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-5-14(3)8-15/h4-6,8,10,12-13,17-18,22H,7,9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 4.20n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proteasome subunit beta type-9


(Homo sapiens (Human))		BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21491
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(2-cyclohexylpropan-2...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 10n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21487
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,4-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)c(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)7-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-6-5-14(3)15(4)8-16/h5-6,8,10,12-13,18-19,23H,7,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 10n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))		BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21482
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-chlorophenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(Cl)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24ClN3O4/c1-12(2)7-16(18(24)25)22-17(19(26)27)8-15-9-21-11-23(15)10-13-3-5-14(20)6-4-13/h3-6,9,11-12,16-17,22H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 21n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 28n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))		BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 29n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21484
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-14(3)5-7-15/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 32n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21483
PNG
((2S)-2-{[(1S)-1-carboxy-2-(1-{[4-(trifluoromethoxy...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H24F3N3O5/c1-12(2)7-16(18(27)28)25-17(19(29)30)8-14-9-24-11-26(14)10-13-3-5-15(6-4-13)31-20(21,22)23/h3-6,9,11-12,16-17,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t16-,17-/m0/s1
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n/an/a 52n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 63n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21481
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-nitrophenyl)methy...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(cc1)[N+]([O-])=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24N4O6/c1-12(2)7-16(18(24)25)21-17(19(26)27)8-15-9-20-11-22(15)10-13-3-5-14(6-4-13)23(28)29/h3-6,9,11-12,16-17,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 76n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 97n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))		BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21480
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(cyclohexylmethyl)-1H...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1CC1CCCCC1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H31N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)11-14-6-4-3-5-7-14/h10,12-14,16-17,21H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a 270n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21485
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(2-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccccc1C)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-7-5-4-6-14(15)3/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 290n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21478
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
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n/an/a 300n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))		BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 320n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21479
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES OC(=O)[C@H](Cc1cncn1Cc1ccccc1)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H23N3O4/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 340n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))		BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 440n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 540n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))		BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 680n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proteasome subunit beta type-1


(Homo sapiens (Human))		BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Bos taurus (bovine))		BDBM21478
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
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n/an/a 2.80E+3n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Assay for the inhibition of carboxypeptidase A (CPDA) was conducted in 96-well microplates format. Activity was monitored by measuring decrease in ab...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))		BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 3.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
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