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13 similar compounds to monomer 50228848

Compile data set for download or QSAR
Wt: 701.7
BDBM50031194
Wt: 751.2
BDBM50031198
Wt: 794.2
BDBM50031203
Wt: 766.2
BDBM50031205
Wt: 780.2
BDBM50031207
Wt: 736.2
BDBM50031209
Wt: 766.2
BDBM50031211
Wt: 752.2
BDBM50031215
Wt: 794.2
BDBM50031185
Wt: 779.2
BDBM50031187
Wt: 639.7
BDBM50031190
Wt: 1063.1
BDBM50228846
Wt: 1205.3
BDBM50228847

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 50031194,50031198,50031203,50031205,50031207,50031209,50031211,50031215,50031185,50031187,50031190,50228846,50228847   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031185
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-19-24(38(50)53-5)12-17-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031203
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES COC(=O)c1ccc2nc(oc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-17-12-24(38(50)53-5)19-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031203
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES COC(=O)c1ccc2nc(oc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-17-12-24(38(50)53-5)19-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031198
PNG
(1-(4-(((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C36H39ClN6O8S/c1-20(2)29(31(44)34-39-26-8-5-6-10-28(26)51-34)40-33(46)27-9-7-19-43(27)35(47)30(21(3)4)41-32(45)22-11-15-24(16-12-22)38-36(48)42-52(49,50)25-17-13-23(37)14-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,40,46)(H,41,45)(H2,38,42,48)/t27-,29-,30-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031198
PNG
(1-(4-(((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C36H39ClN6O8S/c1-20(2)29(31(44)34-39-26-8-5-6-10-28(26)51-34)40-33(46)27-9-7-19-43(27)35(47)30(21(3)4)41-32(45)22-11-15-24(16-12-22)38-36(48)42-52(49,50)25-17-13-23(37)14-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,40,46)(H,41,45)(H2,38,42,48)/t27-,29-,30-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031209
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C36H38ClN5O8S/c1-20(2)29(31(43)35-38-26-8-5-6-10-28(26)50-35)39-34(46)27-9-7-19-42(27)36(47)30(21(3)4)40-32(44)22-11-13-23(14-12-22)33(45)41-51(48,49)25-17-15-24(37)16-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t27-,29-,30-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031209
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C36H38ClN5O8S/c1-20(2)29(31(43)35-38-26-8-5-6-10-28(26)50-35)39-34(46)27-9-7-19-42(27)36(47)30(21(3)4)40-32(44)22-11-13-23(14-12-22)33(45)41-51(48,49)25-17-15-24(37)16-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t27-,29-,30-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031194
PNG
((S)-1-[(S)-2-(4-Benzenesulfonylaminocarbonyl-benzo...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C36H39N5O8S/c1-21(2)29(31(42)35-37-26-13-8-9-15-28(26)49-35)38-34(45)27-14-10-20-41(27)36(46)30(22(3)4)39-32(43)23-16-18-24(19-17-23)33(44)40-50(47,48)25-11-6-5-7-12-25/h5-9,11-13,15-19,21-22,27,29-30H,10,14,20H2,1-4H3,(H,38,45)(H,39,43)(H,40,44)/t27-,29-,30-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031207
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(O)=O
Show InChI InChI=1S/C37H38ClN5O10S/c1-19(2)29(31(44)35-39-26-18-23(37(49)50)11-16-28(26)53-35)40-34(47)27-6-5-17-43(27)36(48)30(20(3)4)41-32(45)21-7-9-22(10-8-21)33(46)42-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H,49,50)/t27-,29-,30-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031205
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(CO)ccc2o1
Show InChI InChI=1S/C37H40ClN5O9S/c1-20(2)30(32(45)36-39-27-18-22(19-44)7-16-29(27)52-36)40-35(48)28-6-5-17-43(28)37(49)31(21(3)4)41-33(46)23-8-10-24(11-9-23)34(47)42-53(50,51)26-14-12-25(38)13-15-26/h7-16,18,20-21,28,30-31,44H,5-6,17,19H2,1-4H3,(H,40,48)(H,41,46)(H,42,47)/t28-,30-,31-/m0/s1
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0.660n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031211
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES COc1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C37H40ClN5O9S/c1-20(2)30(32(44)36-39-27-19-25(51-5)14-17-29(27)52-36)40-35(47)28-7-6-18-43(28)37(48)31(21(3)4)41-33(45)22-8-10-23(11-9-22)34(46)42-53(49,50)26-15-12-24(38)13-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t28-,30-,31-/m0/s1
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0.660n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031215
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(O)ccc2o1
Show InChI InChI=1S/C36H38ClN5O9S/c1-19(2)29(31(44)35-38-26-18-24(43)13-16-28(26)51-35)39-34(47)27-6-5-17-42(27)36(48)30(20(3)4)40-32(45)21-7-9-22(10-8-21)33(46)41-52(49,50)25-14-11-23(37)12-15-25/h7-16,18-20,27,29-30,43H,5-6,17H2,1-4H3,(H,39,47)(H,40,45)(H,41,46)/t27-,29-,30-/m0/s1
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0.810n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031190
PNG
((S)-1-[(S)-2-(4-Methanesulfonylaminocarbonyl-benzo...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(C)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C31H37N5O8S/c1-17(2)24(26(37)30-32-21-9-6-7-11-23(21)44-30)33-29(40)22-10-8-16-36(22)31(41)25(18(3)4)34-27(38)19-12-14-20(15-13-19)28(39)35-45(5,42)43/h6-7,9,11-15,17-18,22,24-25H,8,10,16H2,1-5H3,(H,33,40)(H,34,38)(H,35,39)/t22-,24-,25-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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26n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards porcine pancreatic elastase


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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92n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards chymotrypsin


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards trypsin


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards thrombin


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Biological activity of the compound was measured against Angiotensin I converting enzyme


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards papain


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards cathepsin G


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Acetylcholinesterase


J Med Chem 38: 3972-82 (1995)


Article DOI: 10.1021/jm00020a011
BindingDB Entry DOI: 10.7270/Q2T152NN
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50228846
PNG
(CHEMBL265876)
Show SMILES C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C42H70N20O11S/c1-22(56-33(65)23(2)62-74(72,73)31-13-3-8-24-20-51-19-14-25(24)31)32(64)61-30(21-63)37(69)59-27(10-5-16-53-40(45)46)35(67)57-26(9-4-15-52-39(43)44)34(66)58-28(11-6-17-54-41(47)48)36(68)60-29(38(70)71)12-7-18-55-42(49)50/h3,8,13-14,19-20,22-23,26-30,62-63H,4-7,9-12,15-18,21H2,1-2H3,(H,56,65)(H,57,67)(H,58,66)(H,59,69)(H,60,68)(H,61,64)(H,70,71)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)/t22-,23-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C (PKC)


J Med Chem 34: 73-8 (1991)


Article DOI: 10.1021/jm00105a012
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50228847
PNG
(CHEMBL407100)
Show SMILES C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C48H80N22O13S/c1-24(62-37(73)25(2)64-39(75)27(4)70-84(82,83)35-15-5-10-28-22-57-21-16-29(28)35)36(72)63-26(3)38(74)69-34(23-71)43(79)67-31(12-7-18-59-46(51)52)41(77)65-30(11-6-17-58-45(49)50)40(76)66-32(13-8-19-60-47(53)54)42(78)68-33(44(80)81)14-9-20-61-48(55)56/h5,10,15-16,21-22,24-27,30-34,70-71H,6-9,11-14,17-20,23H2,1-4H3,(H,62,73)(H,63,72)(H,64,75)(H,65,77)(H,66,76)(H,67,79)(H,68,78)(H,69,74)(H,80,81)(H4,49,50,58)(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)/t24-,25-,26-,27-,30-,31-,32-,33-,34-/m0/s1
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n/an/a>7.50E+4n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C (PKC)


J Med Chem 34: 73-8 (1991)


Article DOI: 10.1021/jm00105a012
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50228846
PNG
(CHEMBL265876)
Show SMILES C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C42H70N20O11S/c1-22(56-33(65)23(2)62-74(72,73)31-13-3-8-24-20-51-19-14-25(24)31)32(64)61-30(21-63)37(69)59-27(10-5-16-53-40(45)46)35(67)57-26(9-4-15-52-39(43)44)34(66)58-28(11-6-17-54-41(47)48)36(68)60-29(38(70)71)12-7-18-55-42(49)50/h3,8,13-14,19-20,22-23,26-30,62-63H,4-7,9-12,15-18,21H2,1-2H3,(H,56,65)(H,57,67)(H,58,66)(H,59,69)(H,60,68)(H,61,64)(H,70,71)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)/t22-,23-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase (PKA).


J Med Chem 34: 73-8 (1991)


Article DOI: 10.1021/jm00105a012
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50228847
PNG
(CHEMBL407100)
Show SMILES C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2cnccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C48H80N22O13S/c1-24(62-37(73)25(2)64-39(75)27(4)70-84(82,83)35-15-5-10-28-22-57-21-16-29(28)35)36(72)63-26(3)38(74)69-34(23-71)43(79)67-31(12-7-18-59-46(51)52)41(77)65-30(11-6-17-58-45(49)50)40(76)66-32(13-8-19-60-47(53)54)42(78)68-33(44(80)81)14-9-20-61-48(55)56/h5,10,15-16,21-22,24-27,30-34,70-71H,6-9,11-14,17-20,23H2,1-4H3,(H,62,73)(H,63,72)(H,64,75)(H,65,77)(H,66,76)(H,67,79)(H,68,78)(H,69,74)(H,80,81)(H4,49,50,58)(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)/t24-,25-,26-,27-,30-,31-,32-,33-,34-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase (PKA).


J Med Chem 34: 73-8 (1991)


Article DOI: 10.1021/jm00105a012
More data for this
Ligand-Target Pair