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Compile Data Set for Download or QSAR

Found 115 hits from Brown University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119291
PNG
(CHEMBL3613827)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C35H44N6O6/c1-22(2)31(34(45)47-3)41-35(46)40-29(19-23-11-5-4-6-12-23)33(44)39-28-15-9-10-18-36-30(42)17-16-25(38-32(28)43)20-24-21-37-27-14-8-7-13-26(24)27/h4-8,11-14,16-17,21-22,25,28-29,31,37H,9-10,15,18-20H2,1-3H3,(H,36,42)(H,38,43)(H,39,44)(H2,40,41,46)/b17-16+/t25-,28+,29+,31+/m1/s1
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385n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119290
PNG
(CHEMBL3613826)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2)NC1=O)C(C)C
Show InChI InChI=1S/C33H43N5O6/c1-22(2)29(32(42)44-3)38-33(43)37-27(21-24-14-8-5-9-15-24)31(41)36-26-16-10-11-19-34-28(39)18-17-25(35-30(26)40)20-23-12-6-4-7-13-23/h4-9,12-15,17-18,22,25-27,29H,10-11,16,19-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H2,37,38,43)/b18-17+/t25-,26+,27+,29+/m1/s1
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447n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119297
PNG
(CHEMBL3613817)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
Show InChI InChI=1S/C29H42FN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/m1/s1
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592n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119294
PNG
(CHEMBL3613814)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2)NC1=O)C(C)C
Show InChI InChI=1S/C29H43N5O6/c1-18(2)24(33-29(39)34-25(19(3)4)28(38)40-5)27(37)32-22-13-9-10-16-30-23(35)15-14-21(31-26(22)36)17-20-11-7-6-8-12-20/h6-8,11-12,14-15,18-19,21-22,24-25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,24+,25+/m1/s1
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743n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119296
PNG
(CHEMBL3613816)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2F)NC1=O)C(C)C
Show InChI InChI=1S/C29H42FN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-12-8-9-15-31-23(36)14-13-20(32-26(22)37)16-19-10-6-7-11-21(19)30/h6-7,10-11,13-14,17-18,20,22,24-25H,8-9,12,15-16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t20-,22+,24+,25+/m1/s1
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906n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119289
PNG
(CHEMBL3613825)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@@H](NC1=O)C(C)C)C(C)C
Show InChI InChI=1S/C29H43N5O6/c1-18(2)21-14-15-24(35)30-16-10-9-13-22(26(36)31-21)32-27(37)23(17-20-11-7-6-8-12-20)33-29(39)34-25(19(3)4)28(38)40-5/h6-8,11-12,14-15,18-19,21-23,25H,9-10,13,16-17H2,1-5H3,(H,30,35)(H,31,36)(H,32,37)(H2,33,34,39)/b15-14+/t21-,22+,23+,25+/m1/s1
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950n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119299
PNG
(CHEMBL3613818)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cc(F)cc(F)c2)NC1=O)C(C)C
Show InChI InChI=1S/C29H41F2N5O6/c1-16(2)24(35-29(41)36-25(17(3)4)28(40)42-5)27(39)34-22-8-6-7-11-32-23(37)10-9-21(33-26(22)38)14-18-12-19(30)15-20(31)13-18/h9-10,12-13,15-17,21-22,24-25H,6-8,11,14H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)(H2,35,36,41)/b10-9+/t21-,22+,24+,25+/m1/s1
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952n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119301
PNG
(CHEMBL3613820)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(Cl)c2)NC1=O)C(C)C
Show InChI InChI=1S/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-11-6-7-14-31-23(36)13-12-21(32-26(22)37)16-19-9-8-10-20(30)15-19/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b13-12+/t21-,22+,24+,25+/m1/s1
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963n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119304
PNG
(CHEMBL3613823)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccc(C)cc2)NC1=O)C(C)C
Show InChI InChI=1S/C30H45N5O6/c1-18(2)25(34-30(40)35-26(19(3)4)29(39)41-6)28(38)33-23-9-7-8-16-31-24(36)15-14-22(32-27(23)37)17-21-12-10-20(5)11-13-21/h10-15,18-19,22-23,25-26H,7-9,16-17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b15-14+/t22-,23+,25+,26+/m1/s1
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1.14E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119302
PNG
(CHEMBL3613821)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccc(Cl)cc2)NC1=O)C(C)C
Show InChI InChI=1S/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-8-6-7-15-31-23(36)14-13-21(32-26(22)37)16-19-9-11-20(30)12-10-19/h9-14,17-18,21-22,24-25H,6-8,15-16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t21-,22+,24+,25+/m1/s1
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1.24E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119288
PNG
(CHEMBL3613824)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H44N6O6/c1-18(2)26(36-31(42)37-27(19(3)4)30(41)43-5)29(40)35-24-12-8-9-15-32-25(38)14-13-21(34-28(24)39)16-20-17-33-23-11-7-6-10-22(20)23/h6-7,10-11,13-14,17-19,21,24,26-27,33H,8-9,12,15-16H2,1-5H3,(H,32,38)(H,34,39)(H,35,40)(H2,36,37,42)/b14-13+/t21-,24+,26+,27+/m1/s1
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1.71E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119300
PNG
(CHEMBL3613819)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2ccccc2Cl)NC1=O)C(C)C
Show InChI InChI=1S/C29H42ClN5O6/c1-17(2)24(34-29(40)35-25(18(3)4)28(39)41-5)27(38)33-22-12-8-9-15-31-23(36)14-13-20(32-26(22)37)16-19-10-6-7-11-21(19)30/h6-7,10-11,13-14,17-18,20,22,24-25H,8-9,12,15-16H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t20-,22+,24+,25+/m1/s1
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2.11E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119292
PNG
(CHEMBL3613812)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@@H](NC1=O)C(C)C)C(C)C
Show InChI InChI=1S/C25H43N5O6/c1-14(2)17-11-12-19(31)26-13-9-8-10-18(22(32)27-17)28-23(33)20(15(3)4)29-25(35)30-21(16(5)6)24(34)36-7/h11-12,14-18,20-21H,8-10,13H2,1-7H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,35)/b12-11+/t17-,18+,20+,21+/m1/s1
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2.12E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119303
PNG
(CHEMBL3613822)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(C)c2)NC1=O)C(C)C
Show InChI InChI=1S/C30H45N5O6/c1-18(2)25(34-30(40)35-26(19(3)4)29(39)41-6)28(38)33-23-12-7-8-15-31-24(36)14-13-22(32-27(23)37)17-21-11-9-10-20(5)16-21/h9-11,13-14,16,18-19,22-23,25-26H,7-8,12,15,17H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,40)/b14-13+/t22-,23+,25+,26+/m1/s1
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2.35E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50102186
PNG
((Difluoro-phenyl-methyl)-phosphonic acid | CHEMBL5...)
Show SMILES OP(O)(=O)C(F)(F)c1ccccc1
Show InChI InChI=1S/C7H7F2O3P/c8-7(9,13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12)
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2.50E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity against Yersinia Protein-tyrosine phosphatase 1B


Bioorg Med Chem Lett 11: 1935-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00325-0
BindingDB Entry DOI: 10.7270/Q23B5ZDV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119293
PNG
(CHEMBL3613813)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](CC(C)C)NC1=O)C(C)C
Show InChI InChI=1S/C26H45N5O6/c1-15(2)14-18-11-12-20(32)27-13-9-8-10-19(23(33)28-18)29-24(34)21(16(3)4)30-26(36)31-22(17(5)6)25(35)37-7/h11-12,15-19,21-22H,8-10,13-14H2,1-7H3,(H,27,32)(H,28,33)(H,29,34)(H2,30,31,36)/b12-11+/t18-,19+,21+,22+/m1/s1
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3.23E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50081422
PNG
(2-((R)-3-{(R)-3-[(S)-2-((S)-Benzyloxycarbonylamino...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25-,32-,33+,34+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against plasmin


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50119295
PNG
(CHEMBL3613815)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CCCCNC(=O)\C=C\[C@H](Cc2cccc(c2)C(F)(F)F)NC1=O)C(C)C
Show InChI InChI=1S/C30H42F3N5O6/c1-17(2)24(37-29(43)38-25(18(3)4)28(42)44-5)27(41)36-22-11-6-7-14-34-23(39)13-12-21(35-26(22)40)16-19-9-8-10-20(15-19)30(31,32)33/h8-10,12-13,15,17-18,21-22,24-25H,6-7,11,14,16H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)(H2,37,38,43)/b13-12+/t21-,22+,24+,25+/m1/s1
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7.58E+3n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 6218-22 (2015)


Article DOI: 10.1016/j.bmc.2015.07.041
BindingDB Entry DOI: 10.7270/Q25B0499
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50081422
PNG
(2-((R)-3-{(R)-3-[(S)-2-((S)-Benzyloxycarbonylamino...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25-,32-,33+,34+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against plasmin


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50102187
PNG
(CHEMBL299446 | Furan-2-yl-oxo-acetic acid)
Show SMILES OC(=O)C(=O)c1ccco1
Show InChI InChI=1S/C6H4O4/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
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7.90E+4n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity against Yersinia Protein-tyrosine phosphatase 1B


Bioorg Med Chem Lett 11: 1935-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00325-0
BindingDB Entry DOI: 10.7270/Q23B5ZDV
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50081425
PNG
(2-((R)-3-{(R)-3-[(S)-2-Benzyloxycarbonylamino-3-(1...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C37H40N4O7/c42-33(39-32(36(45)46)20-24-10-3-1-4-11-24)19-18-26-14-9-17-30(34(26)43)40-35(44)31(21-27-22-38-29-16-8-7-15-28(27)29)41-37(47)48-23-25-12-5-2-6-13-25/h1-8,10-13,15-16,22,26,30-32,38H,9,14,17-21,23H2,(H,39,42)(H,40,44)(H,41,47)(H,45,46)/t26-,30-,31+,32+/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against plasmin


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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1.30E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50081425
PNG
(2-((R)-3-{(R)-3-[(S)-2-Benzyloxycarbonylamino-3-(1...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C37H40N4O7/c42-33(39-32(36(45)46)20-24-10-3-1-4-11-24)19-18-26-14-9-17-30(34(26)43)40-35(44)31(21-27-22-38-29-16-8-7-15-28(27)29)41-37(47)48-23-25-12-5-2-6-13-25/h1-8,10-13,15-16,22,26,30-32,38H,9,14,17-21,23H2,(H,39,42)(H,40,44)(H,41,47)(H,45,46)/t26-,30-,31+,32+/m1/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against plasmin


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50075312
PNG
((Difluoro-naphthalen-2-yl-methyl)-phosphonic acid ...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc2ccccc2c1
Show InChI InChI=1S/C11H9F2O3P/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,14,15,16)
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1.79E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity against Yersinia Protein-tyrosine phosphatase 1B


Bioorg Med Chem Lett 11: 1935-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00325-0
BindingDB Entry DOI: 10.7270/Q23B5ZDV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Papain


(Carica papaya)
BDBM50081425
PNG
(2-((R)-3-{(R)-3-[(S)-2-Benzyloxycarbonylamino-3-(1...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C37H40N4O7/c42-33(39-32(36(45)46)20-24-10-3-1-4-11-24)19-18-26-14-9-17-30(34(26)43)40-35(44)31(21-27-22-38-29-16-8-7-15-28(27)29)41-37(47)48-23-25-12-5-2-6-13-25/h1-8,10-13,15-16,22,26,30-32,38H,9,14,17-21,23H2,(H,39,42)(H,40,44)(H,41,47)(H,45,46)/t26-,30-,31+,32+/m1/s1
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2.50E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against papain


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50081422
PNG
(2-((R)-3-{(R)-3-[(S)-2-((S)-Benzyloxycarbonylamino...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C39H41N5O7/c45-35(42-34(38(48)49)20-27-22-41-31-15-7-5-13-29(27)31)18-17-25-11-8-16-32(36(25)46)43-37(47)33(19-26-21-40-30-14-6-4-12-28(26)30)44-39(50)51-23-24-9-2-1-3-10-24/h1-7,9-10,12-15,21-22,25,32-34,40-41H,8,11,16-20,23H2,(H,42,45)(H,43,47)(H,44,50)(H,48,49)/t25-,32-,33+,34+/m1/s1
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3.80E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against papain


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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4.00E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50081424
PNG
(2-((R)-3-{(R)-3-[(S)-2-((S)-Benzyloxycarbonylamino...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C37H40N4O7/c42-33(39-32(36(45)46)21-27-22-38-29-16-8-7-15-28(27)29)19-18-26-14-9-17-30(34(26)43)40-35(44)31(20-24-10-3-1-4-11-24)41-37(47)48-23-25-12-5-2-6-13-25/h1-8,10-13,15-16,22,26,30-32,38H,9,14,17-21,23H2,(H,39,42)(H,40,44)(H,41,47)(H,45,46)/t26-,30-,31+,32+/m1/s1
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4.20E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against plasmin


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50081424
PNG
(2-((R)-3-{(R)-3-[(S)-2-((S)-Benzyloxycarbonylamino...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C37H40N4O7/c42-33(39-32(36(45)46)21-27-22-38-29-16-8-7-15-28(27)29)19-18-26-14-9-17-30(34(26)43)40-35(44)31(20-24-10-3-1-4-11-24)41-37(47)48-23-25-12-5-2-6-13-25/h1-8,10-13,15-16,22,26,30-32,38H,9,14,17-21,23H2,(H,39,42)(H,40,44)(H,41,47)(H,45,46)/t26-,30-,31+,32+/m1/s1
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4.90E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against papain


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50079383
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CCC(C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CCCCC1
Show InChI InChI=1S/C27H46N4O2/c1-3-21(2)25(29)26(32)30-24(20-22-14-8-6-9-15-22)27(33)31(19-13-5-4-12-18-28)23-16-10-7-11-17-23/h6,8-9,14-15,21,23-25H,3-5,7,10-13,16-20,28-29H2,1-2H3,(H,30,32)/t21?,24-,25+/m0/s1
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5.20E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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6.30E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against kallikrein


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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PubMed
7.20E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against thrombin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50081423
PNG
(2-{(R)-3-[(R)-3-((S)-2-Benzyloxycarbonylamino-3-ph...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C35H39N3O7/c39-31(36-30(34(42)43)22-25-13-6-2-7-14-25)20-19-27-17-10-18-28(32(27)40)37-33(41)29(21-24-11-4-1-5-12-24)38-35(44)45-23-26-15-8-3-9-16-26/h1-9,11-16,27-30H,10,17-23H2,(H,36,39)(H,37,41)(H,38,44)(H,42,43)/t27-,28-,29+,30+/m1/s1
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8.70E+5n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against papain


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50081423
PNG
(2-{(R)-3-[(R)-3-((S)-2-Benzyloxycarbonylamino-3-ph...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C35H39N3O7/c39-31(36-30(34(42)43)22-25-13-6-2-7-14-25)20-19-27-17-10-18-28(32(27)40)37-33(41)29(21-24-11-4-1-5-12-24)38-35(44)45-23-26-15-8-3-9-16-26/h1-9,11-16,27-30H,10,17-23H2,(H,36,39)(H,37,41)(H,38,44)(H,42,43)/t27-,28-,29+,30+/m1/s1
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PubMed
1.10E+6n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Cathepsin B


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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1.40E+6n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against trypsin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50079381
PNG
((R)-2-Amino-3-methyl-pentanoic acid {(S)-1-[(6-ami...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
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1.70E+6n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against trypsin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50081423
PNG
(2-{(R)-3-[(R)-3-((S)-2-Benzyloxycarbonylamino-3-ph...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C35H39N3O7/c39-31(36-30(34(42)43)22-25-13-6-2-7-14-25)20-19-27-17-10-18-28(32(27)40)37-33(41)29(21-24-11-4-1-5-12-24)38-35(44)45-23-26-15-8-3-9-16-26/h1-9,11-16,27-30H,10,17-23H2,(H,36,39)(H,37,41)(H,38,44)(H,42,43)/t27-,28-,29+,30+/m1/s1
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3.00E+6n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against plasmin


J Med Chem 42: 4001-9 (1999)


Article DOI: 10.1021/jm990272g
BindingDB Entry DOI: 10.7270/Q2NP23MG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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>1.00E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against thrombin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50079380
PNG
(3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran...)
Show SMILES NCCCCCCN(CCCCCCN)C1CSCCC1=O
Show InChI InChI=1S/C17H35N3OS/c18-10-5-1-3-7-12-20(13-8-4-2-6-11-19)16-15-22-14-9-17(16)21/h16H,1-15,18-19H2
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>1.00E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against kallikrein


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50079382
PNG
((R)-2-Amino-3-methyl-pentanoic acid [(S)-1-(4-oxo-...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CSCCC1=O
Show InChI InChI=1S/C20H29N3O3S/c1-3-13(2)18(21)20(26)22-15(11-14-7-5-4-6-8-14)19(25)23-16-12-27-10-9-17(16)24/h4-8,13,15-16,18H,3,9-12,21H2,1-2H3,(H,22,26)(H,23,25)/t13?,15-,16?,18+/m0/s1
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1.60E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50079382
PNG
((R)-2-Amino-3-methyl-pentanoic acid [(S)-1-(4-oxo-...)
Show SMILES CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CSCCC1=O
Show InChI InChI=1S/C20H29N3O3S/c1-3-13(2)18(21)20(26)22-15(11-14-7-5-4-6-8-14)19(25)23-16-12-27-10-9-17(16)24/h4-8,13,15-16,18H,3,9-12,21H2,1-2H3,(H,22,26)(H,23,25)/t13?,15-,16?,18+/m0/s1
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1.60E+7n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against plasmin


J Med Chem 42: 2969-76 (1999)


Article DOI: 10.1021/jm990110k
BindingDB Entry DOI: 10.7270/Q2WM1CMW
More data for this
Ligand-Target Pair
Cytidylyltransferase


(Escherichia coli O6)
BDBM50125056
PNG
(Phosphoric acid mono-(2,3,4-trihydroxy-3-methyl-bu...)
Show SMILES C[C@@](O)(CO)[C@@H](O)COP([O-])([O-])=O
Show InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m0/s1
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2.40E+8n/an/an/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of 2-C-methyl-d-erythritol-4-phosphate cytidyltransferase (YgbP)


Bioorg Med Chem Lett 13: 737-9 (2003)


Article DOI: 10.1016/s0960-894x(02)01032-6
BindingDB Entry DOI: 10.7270/Q2QV3N33
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326496
PNG
(4, 4'-[[2-[[(4-(4-Trifluoromethylthio)phenoxy phen...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(cc3)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C43H31NO10/c45-39(42(48)49)30-10-16-34(17-11-30)52-25-27-6-7-32(26-53-35-18-12-31(13-19-35)40(46)43(50)51)38(24-27)41(47)44-33-14-22-37(23-15-33)54-36-20-8-29(9-21-36)28-4-2-1-3-5-28/h1-24H,25-26H2,(H,44,47)(H,48,49)(H,50,51)
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n/an/a 30n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326497
PNG
(4, 4'-[[2-[[(4-(4-Trifluoromethylthio)phenoxypheny...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)cc1
Show InChI InChI=1S/C38H26F3NO10S/c39-38(40,41)53-31-17-15-30(16-18-31)52-29-13-7-26(8-14-29)42-35(45)32-19-22(20-50-27-9-3-23(4-10-27)33(43)36(46)47)1-2-25(32)21-51-28-11-5-24(6-12-28)34(44)37(48)49/h1-19H,20-21H2,(H,42,45)(H,46,47)(H,48,49)
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n/an/a 50n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326498
PNG
(4, 4'-[[2-[[(4-(4-Ethyl)phenoxyphenyl)amino]carbon...)
Show SMILES CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C39H31NO10/c1-2-24-4-13-32(14-5-24)50-33-19-11-29(12-20-33)40-37(43)34-21-25(22-48-30-15-7-26(8-16-30)35(41)38(44)45)3-6-28(34)23-49-31-17-9-27(10-18-31)36(42)39(46)47/h3-21H,2,22-23H2,1H3,(H,40,43)(H,44,45)(H,46,47)
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n/an/a 70n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326499
PNG
(4, 4'-[[2-[[(4-(4-n-Hexyl)phenoxyphenyl)amino]carb...)
Show SMILES CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C43H39NO10/c1-2-3-4-5-6-28-8-17-36(18-9-28)54-37-23-15-33(16-24-37)44-41(47)38-25-29(26-52-34-19-11-30(12-20-34)39(45)42(48)49)7-10-32(38)27-53-35-21-13-31(14-22-35)40(46)43(50)51/h7-25H,2-6,26-27H2,1H3,(H,44,47)(H,48,49)(H,50,51)
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n/an/a 90n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326500
PNG
(2,2'-(4,4'-(2-(3-(benzyloxy)phenylcarbamoyl)-1,4-p...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2cccc(OCc3ccccc3)c2)cc1
Show InChI InChI=1S/C38H29NO10/c40-34(37(43)44)26-11-15-30(16-12-26)47-22-25-9-10-28(23-49-31-17-13-27(14-18-31)35(41)38(45)46)33(19-25)36(42)39-29-7-4-8-32(20-29)48-21-24-5-2-1-3-6-24/h1-20H,21-23H2,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 100n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326502
PNG
(2,2'-(4,4'-(2-(4-(4-fluorophenoxy)phenylcarbamoyl)...)
Show SMILES OC(=O)C(=O)c1ccc(OCc2ccc(COc3ccc(cc3)C(=O)C(O)=O)c(c2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)cc1
Show InChI InChI=1S/C37H26FNO10/c38-26-7-15-30(16-8-26)49-31-17-9-27(10-18-31)39-35(42)32-19-22(20-47-28-11-3-23(4-12-28)33(40)36(43)44)1-2-25(32)21-48-29-13-5-24(6-14-29)34(41)37(45)46/h1-19H,20-21H2,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 110n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
Secreted effector protein


(Yersinia pestis)
BDBM50326501
PNG
(2,2'-(4,4'-(2-(4-(4-(methylthio)phenoxy)phenylcarb...)
Show SMILES CSc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(cc4)C(=O)C(O)=O)ccc3COc3ccc(cc3)C(=O)C(O)=O)cc2)cc1
Show InChI InChI=1S/C38H29NO10S/c1-50-32-18-16-31(17-19-32)49-30-14-8-27(9-15-30)39-36(42)33-20-23(21-47-28-10-4-24(5-11-28)34(40)37(43)44)2-3-26(33)22-48-29-12-6-25(7-13-29)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46)
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n/an/a 110n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis YOpH


J Med Chem 53: 6768-72 (2010)


Article DOI: 10.1021/jm100528p
BindingDB Entry DOI: 10.7270/Q2988777
More data for this
Ligand-Target Pair
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