Found 31 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058495
(3-{2-[2-(Thiophene-2-carbonylsulfanyl)-propionylam...)Show InChI InChI=1S/C14H16N2O5S3/c1-8(24-14(21)10-3-2-4-23-10)12(18)15-5-11(17)16-7-22-6-9(16)13(19)20/h2-4,8-9H,5-7H2,1H3,(H,15,18)(H,19,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058491
(3-{4-[2-(4-{1-[4-(2-Carboxy-2-methyl-propane-1-sul...)Show SMILES CC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(cc2)C(C)(C)C(=O)Oc2ccc(cc2)S(=O)(=O)CC(C)(C)C(O)=O)cc1)C(O)=O Show InChI InChI=1S/C36H42O12S2/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058493
((R)-2-{2-[4-(4-Chloro-benzenesulfonylaminocarbonyl...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F |wU:35.39,(13.8,-10.72,;12.68,-10.08,;11.36,-10.85,;12.7,-8.54,;11.37,-7.77,;10.02,-8.54,;10.02,-10.08,;8.71,-7.77,;7.36,-8.53,;6.03,-7.76,;6.04,-6.22,;7.38,-5.45,;8.71,-6.22,;4.73,-5.43,;4.73,-3.89,;3.38,-6.2,;2.06,-5.43,;1.28,-6.77,;2.82,-4.11,;.72,-4.66,;-.61,-5.43,;-1.95,-4.66,;-1.95,-3.12,;-3.27,-2.35,;-.61,-2.35,;.72,-3.12,;14.13,-7.67,;14.29,-6.13,;15.37,-8.57,;15.35,-10.11,;16.95,-10.2,;16.57,-8.71,;18.11,-8.71,;18.09,-10.25,;16.76,-11,;16.78,-7.94,;16.94,-6.42,;15.7,-5.5,;18.75,-6.17,;18.88,-4.44,;17.74,-3.41,;16.28,-3.89,;18.07,-1.9,;20.35,-3.98,;20.67,-2.47,;21.5,-5,;22.53,-5.95,;21.41,-6.61,;23.08,-4.76,)| Show InChI InChI=1S/C33H38ClF3N4O7S/c1-17(2)25(28(42)33(35,36)37)38-31(45)27-19-9-13-23(14-10-19)41(27)32(46)26(18(3)4)39-29(43)20-5-7-21(8-6-20)30(44)40-49(47,48)24-15-11-22(34)12-16-24/h5-8,11-12,15-19,23,25-27H,9-10,13-14H2,1-4H3,(H,38,45)(H,39,43)(H,40,44)/t19?,23?,25?,26?,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058492
((R)-1-{2-[4-(4-Chloro-benzenesulfonylaminocarbonyl...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1C2CCCCC2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C34H40ClF3N4O7S/c1-18(2)27(29(43)34(36,37)38)39-32(46)26-17-22-7-5-6-8-25(22)42(26)33(47)28(19(3)4)40-30(44)20-9-11-21(12-10-20)31(45)41-50(48,49)24-15-13-23(35)14-16-24/h9-16,18-19,22,25-28H,5-8,17H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t22?,25?,26-,27?,28?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058474
((R)-2-(2-{4-[(6-Hydroxy-3,5,7,8-tetramethyl-chroma...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)C1(C)COc2c(C)c(C)c(O)c(C)c2C1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F |wU:43.48,(14.83,-15.75,;13.74,-15.12,;12.39,-15.89,;13.74,-13.58,;12.42,-12.81,;11.08,-13.58,;11.08,-15.12,;9.75,-12.81,;9.75,-11.24,;8.42,-10.49,;7.1,-11.24,;7.09,-12.8,;8.42,-13.57,;5.77,-10.47,;7.04,-9.44,;5.13,-11.75,;4.5,-9.54,;3.89,-8.13,;4.95,-7.03,;2.61,-7.26,;1.74,-8.54,;3.35,-5.91,;2.55,-4.6,;1.03,-4.65,;.24,-3.35,;.99,-1.97,;-1.3,-3.37,;-2.07,-2.03,;-2.04,-4.73,;-3.58,-4.79,;-1.24,-6.03,;-1.98,-7.39,;.3,-6,;1.09,-7.29,;15.17,-12.7,;15.35,-11.16,;16.4,-13.6,;16.4,-15.14,;18.01,-15.24,;17.61,-13.74,;19.15,-13.74,;19.13,-15.28,;17.8,-16.04,;17.82,-12.97,;17.98,-11.45,;16.75,-10.53,;19.79,-11.21,;19.93,-9.47,;18.78,-8.45,;19.12,-6.94,;17.32,-8.93,;21.4,-9.01,;21.72,-7.51,;22.53,-10.04,;23.59,-10.98,;22.46,-11.65,;24.14,-9.8,)| Show InChI InChI=1S/C40H51F3N4O9S/c1-19(2)29(34(49)40(41,42)43)44-36(51)31-24-9-13-26(14-10-24)47(31)37(52)30(20(3)4)45-35(50)25-11-15-27(16-12-25)57(54,55)46-38(53)39(8)17-28-23(7)32(48)21(5)22(6)33(28)56-18-39/h11-12,15-16,19-20,24,26,29-31,48H,9-10,13-14,17-18H2,1-8H3,(H,44,51)(H,45,50)(H,46,53)/t24?,26?,29?,30?,31-,39?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058486
((R)-2-(2-{4-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl...)Show SMILES CC(C)C(NC(=O)c1ccc(CCSc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F |wU:40.44,(14.77,-11.77,;16.11,-11,;17.21,-11.62,;16.12,-9.46,;14.79,-8.69,;13.44,-9.46,;13.44,-11,;12.13,-8.69,;10.78,-9.44,;9.44,-8.67,;9.46,-7.13,;8.13,-6.36,;8.13,-4.82,;6.8,-4.04,;6.01,-2.71,;4.49,-2.71,;3.73,-1.38,;4.5,-.06,;3.73,1.28,;6.03,-.04,;6.8,-1.39,;6.81,1.27,;6.04,2.62,;7.9,.18,;8.35,1.27,;2.18,-1.39,;1.42,-.06,;1.42,-2.73,;2.58,.1,;10.79,-6.36,;12.13,-7.13,;17.55,-8.58,;17.71,-7.04,;18.78,-9.48,;18.77,-11.02,;20.37,-11.11,;19.99,-9.63,;21.53,-9.63,;21.51,-11.16,;20.18,-11.91,;20.19,-8.86,;20.35,-7.33,;19.12,-6.42,;22.17,-7.09,;22.3,-5.36,;21.15,-4.33,;21.5,-2.82,;19.7,-4.81,;23.77,-4.89,;24.09,-3.38,;24.91,-5.91,;26.5,-5.68,;25.96,-6.87,;24.83,-7.52,)| Show InChI InChI=1S/C42H58F3N3O5S/c1-23(2)32(36(50)42(43,44)45)46-38(52)34-26-15-17-28(18-16-26)48(34)39(53)33(24(3)4)47-37(51)27-13-11-25(12-14-27)19-20-54-29-21-30(40(5,6)7)35(49)31(22-29)41(8,9)10/h11-14,21-24,26,28,32-34,49H,15-20H2,1-10H3,(H,46,52)(H,47,51)/t26?,28?,32?,33?,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058480
((R)-2-{2-[4-(4-Chloro-benzoylsulfamoyl)-benzoylami...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)cc1)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F |wU:35.39,(13.8,-10.72,;12.68,-10.08,;11.36,-10.85,;12.7,-8.54,;11.37,-7.77,;10.02,-8.54,;10.02,-10.08,;8.71,-7.77,;8.71,-6.22,;7.38,-5.45,;6.04,-6.22,;6.03,-7.76,;7.36,-8.53,;4.73,-5.43,;4.09,-6.72,;6,-4.41,;3.44,-4.5,;2.83,-3.09,;3.89,-1.99,;1.39,-2.55,;.2,-3.51,;-1.22,-2.96,;-1.46,-1.45,;-2.91,-.9,;-.28,-.48,;1.17,-1.04,;14.13,-7.67,;14.29,-6.13,;15.37,-8.57,;15.35,-10.11,;16.95,-10.2,;16.57,-8.71,;18.11,-8.71,;18.09,-10.25,;16.76,-11,;16.78,-7.94,;16.94,-6.42,;15.7,-5.5,;18.75,-6.17,;18.88,-4.44,;17.74,-3.41,;16.28,-3.89,;18.07,-1.9,;20.35,-3.98,;20.67,-2.47,;21.5,-5,;22.53,-5.95,;21.41,-6.61,;23.08,-4.76,)| Show InChI InChI=1S/C33H38ClF3N4O7S/c1-17(2)25(28(42)33(35,36)37)38-31(45)27-19-7-13-23(14-8-19)41(27)32(46)26(18(3)4)39-29(43)20-9-15-24(16-10-20)49(47,48)40-30(44)21-5-11-22(34)12-6-21/h5-6,9-12,15-19,23,25-27H,7-8,13-14H2,1-4H3,(H,38,45)(H,39,43)(H,40,44)/t19?,23?,25?,26?,27-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058475
((R)-2-(2-{4-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F |wU:44.48,(14.83,-15.75,;13.74,-15.12,;12.39,-15.89,;13.74,-13.58,;12.42,-12.81,;11.08,-13.58,;11.08,-15.12,;9.75,-12.81,;8.42,-13.57,;7.09,-12.8,;7.1,-11.24,;8.42,-10.49,;9.75,-11.24,;5.77,-10.47,;5.13,-11.75,;7.04,-9.44,;4.5,-9.54,;3.89,-8.13,;4.95,-7.03,;2.37,-7.87,;1.84,-6.42,;.33,-6.17,;-.21,-4.73,;.77,-3.54,;.22,-2.1,;2.29,-3.8,;2.82,-5.24,;3.25,-2.61,;2.73,-1.17,;4.15,-3.86,;4.78,-2.86,;-1.73,-4.49,;-2.28,-3.06,;-2.72,-5.69,;-1.11,-3.09,;15.18,-12.7,;15.35,-11.16,;16.41,-13.6,;16.41,-15.14,;17.81,-16.04,;19.13,-15.28,;19.15,-13.74,;17.61,-13.74,;18.01,-15.24,;17.82,-12.97,;17.98,-11.45,;16.75,-10.53,;19.8,-11.21,;19.93,-9.48,;18.78,-8.45,;19.12,-6.94,;17.32,-8.93,;21.4,-9.02,;21.72,-7.51,;22.53,-10.04,;22.46,-11.65,;24.14,-9.8,;23.59,-10.98,)| Show InChI InChI=1S/C42H57F3N4O8S/c1-22(2)32(36(52)42(43,44)45)46-38(54)34-25-11-15-27(16-12-25)49(34)39(55)33(23(3)4)47-37(53)26-13-17-28(18-14-26)58(56,57)48-31(50)21-24-19-29(40(5,6)7)35(51)30(20-24)41(8,9)10/h13-14,17-20,22-23,25,27,32-34,51H,11-12,15-16,21H2,1-10H3,(H,46,54)(H,47,53)(H,48,50)/t25?,27?,32?,33?,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058485
(CHEMBL2373010 | {2-Methyl-1-[(R)-3-(3,3,3-trifluor...)Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F |wU:21.23,25.27,wD:3.2,(4.97,-21.94,;3.86,-21.31,;2.53,-22.08,;3.88,-19.77,;2.55,-19,;1.2,-19.77,;1.2,-21.3,;-.15,-18.99,;-1.5,-19.76,;-2.82,-18.99,;-1.5,-21.3,;-2.81,-20.54,;5.3,-18.9,;5.46,-17.36,;6.54,-19.79,;6.52,-21.33,;8.13,-21.43,;7.74,-19.93,;9.28,-19.93,;9.27,-21.47,;7.94,-22.23,;7.96,-19.16,;8.12,-17.65,;6.88,-16.73,;9.92,-17.4,;10.05,-15.67,;8.92,-14.64,;9.25,-13.13,;7.45,-15.12,;11.53,-15.21,;11.85,-13.7,;12.67,-16.23,;13.71,-17.18,;12.59,-17.84,;14.26,-15.99,)| Show InChI InChI=1S/C24H38F3N3O5/c1-12(2)16(19(31)24(25,26)27)28-20(32)18-14-8-10-15(11-9-14)30(18)21(33)17(13(3)4)29-22(34)35-23(5,6)7/h12-18H,8-11H2,1-7H3,(H,28,32)(H,29,34)/t14?,15?,16-,17-,18+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058489
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S2/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-24-30-13-11-12-14-36(30)59(37)47(66)41(27(3)4)56-44(63)29-15-18-32(19-16-29)71(67,68)58-45(64)31-17-20-35(51)38(25-31)72(69,70)57-39(60)23-28-21-33(48(5,6)7)42(61)34(22-28)49(8,9)10/h15-22,25-27,30,36-37,40-41,61H,11-14,23-24H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t30-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50031201
((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)C(F)(F)F Show InChI InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058481
((2R,3aR,7aR)-1-(2-{4-[(E)-3-(3,5-Di-tert-butyl-4-e...)Show SMILES CCOCOc1c(cc(\C=C\C(=O)NS(=O)(=O)c2ccc(cc2)C(=O)NC(C(C)C)C(=O)N2[C@@H]3CCCC[C@@H]3C[C@@H]2C(=O)NC(C(C)C)C(=O)C(F)(F)F)cc1C(C)(C)C)C(C)(C)C Show InChI InChI=1S/C47H65F3N4O9S/c1-12-62-26-63-40-33(45(6,7)8)23-29(24-34(40)46(9,10)11)17-22-37(55)53-64(60,61)32-20-18-30(19-21-32)42(57)52-39(28(4)5)44(59)54-35-16-14-13-15-31(35)25-36(54)43(58)51-38(27(2)3)41(56)47(48,49)50/h17-24,27-28,31,35-36,38-39H,12-16,25-26H2,1-11H3,(H,51,58)(H,52,57)(H,53,55)/b22-17+/t31-,35-,36-,38?,39?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058487
((2R,3aR,7aR)-1-{2-[4-(3,5-Di-tert-butyl-4-hydroxy-...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C42H57F3N4O8S/c1-22(2)32(35(51)42(43,44)45)46-38(54)31-21-25-13-11-12-14-30(25)49(31)39(55)33(23(3)4)47-36(52)24-15-17-27(18-16-24)58(56,57)48-37(53)26-19-28(40(5,6)7)34(50)29(20-26)41(8,9)10/h15-20,22-23,25,30-33,50H,11-14,21H2,1-10H3,(H,46,54)(H,47,52)(H,48,53)/t25-,30-,31-,32?,33?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058477
((2R,3aR,7aR)-1-(2-{4-[2-(3,5-Di-tert-butyl-4-hydro...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@H](C[C@H]2CCCC[C@@H]12)C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C43H59F3N4O8S/c1-23(2)34(37(53)43(44,45)46)47-39(55)32-22-27-13-11-12-14-31(27)50(32)40(56)35(24(3)4)48-38(54)26-15-17-28(18-16-26)59(57,58)49-33(51)21-25-19-29(41(5,6)7)36(52)30(20-25)42(8,9)10/h15-20,23-24,27,31-32,34-35,52H,11-14,21-22H2,1-10H3,(H,47,55)(H,48,54)(H,49,51)/t27-,31-,32-,34?,35?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058471
((2R,3aR,7aR)-1-(2-{4-[(E)-3-(3,5-Di-tert-butyl-4-h...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)\C=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C44H59F3N4O8S/c1-24(2)35(38(54)44(45,46)47)48-40(56)33-23-28-13-11-12-14-32(28)51(33)41(57)36(25(3)4)49-39(55)27-16-18-29(19-17-27)60(58,59)50-34(52)20-15-26-21-30(42(5,6)7)37(53)31(22-26)43(8,9)10/h15-22,24-25,28,32-33,35-36,53H,11-14,23H2,1-10H3,(H,48,56)(H,49,55)(H,50,52)/b20-15+/t28-,32-,33-,35?,36?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058478
((2R,3aR,7aR)-1-[2-(4-{4-[2-(3,5-Di-tert-butyl-4-hy...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(CCSc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1)C(=O)N1[C@H](C[C@H]2CCCC[C@@H]12)C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H65F3N4O8S2/c1-28(2)40(43(59)50(51,52)53)54-46(62)39-25-33-13-11-12-14-38(33)57(39)47(63)41(29(3)4)55-44(60)31-19-21-35(22-20-31)67(64,65)56-45(61)32-17-15-30(16-18-32)23-24-66-34-26-36(48(5,6)7)42(58)37(27-34)49(8,9)10/h15-22,26-29,33,38-41,58H,11-14,23-25H2,1-10H3,(H,54,62)(H,55,60)(H,56,61)/t33-,38-,39-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058479
(2,6-Dimethyl-4-[4-(4-{2-methyl-1-[(R)-3-(3,3,3-tri...)Show SMILES CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F |wU:52.57,wD:39.41,(9.07,-12.21,;7.75,-11.41,;6.43,-12.21,;5.09,-11.41,;5.11,-9.87,;3.77,-12.18,;2.43,-11.41,;2.43,-9.87,;1.08,-12.17,;1.08,-13.72,;-.24,-14.49,;2.43,-14.48,;2.42,-16.03,;3.78,-16.8,;1.08,-16.8,;1.11,-18.34,;-.24,-19.14,;3.74,-13.72,;5.08,-14.49,;6.43,-13.72,;7.72,-14.49,;7.71,-16.03,;6.38,-16.79,;5.08,-16.02,;9.04,-16.83,;10.37,-16.07,;9.02,-18.37,;10.29,-19.29,;11.56,-18.27,;9.65,-20.58,;11.62,-20.06,;12.94,-19.3,;14.27,-20.06,;14.27,-21.64,;12.94,-22.38,;11.6,-21.61,;15.6,-22.41,;15.6,-23.95,;16.93,-21.64,;18.26,-22.41,;18.26,-23.95,;19.36,-24.57,;16.92,-24.72,;19.68,-21.52,;19.87,-19.98,;20.93,-22.42,;20.93,-23.96,;22.32,-24.86,;23.65,-24.11,;23.67,-22.57,;22.13,-22.57,;22.53,-24.06,;22.34,-21.8,;22.5,-20.27,;21.26,-19.36,;24.3,-20.04,;24.46,-18.3,;23.3,-17.27,;23.63,-15.77,;21.84,-17.75,;25.92,-17.83,;26.23,-16.32,;27.06,-18.86,;26.97,-20.46,;28.66,-18.62,;28.12,-19.81,)| Show InChI InChI=1S/C46H54F3N5O11S/c1-9-64-44(60)33-25(7)50-26(8)34(45(61)65-10-2)35(33)27-11-13-30(14-12-27)41(57)53-66(62,63)32-21-17-29(18-22-32)40(56)52-37(24(5)6)43(59)54-31-19-15-28(16-20-31)38(54)42(58)51-36(23(3)4)39(55)46(47,48)49/h11-14,17-18,21-24,28,31,36-38H,9-10,15-16,19-20H2,1-8H3,(H,51,58)(H,52,56)(H,53,57)/t28?,31?,36?,37-,38+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058483
((2R,3aR,7aR)-1-(2-{4-[2-(3,5-Di-tert-butyl-4-hydro...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@H](C[C@H]2CCCC[C@@H]12)C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C43H59F3N4O8S2/c1-23(2)34(37(53)43(44,45)46)47-39(55)32-19-26-13-11-12-14-31(26)50(32)40(56)35(24(3)4)48-38(54)25-15-17-28(18-16-25)60(57,58)49-33(51)22-59-27-20-29(41(5,6)7)36(52)30(21-27)42(8,9)10/h15-18,20-21,23-24,26,31-32,34-35,52H,11-14,19,22H2,1-10H3,(H,47,55)(H,48,54)(H,49,51)/t26-,31-,32-,34?,35?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058490
((2R,3aR,7aR)-1-(2-{4-Chloro-3-[2-(3,5-di-tert-buty...)Show SMILES CC(C)C(NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C43H58ClF3N4O8S2/c1-22(2)34(37(54)43(45,46)47)48-39(56)31-17-24-13-11-12-14-30(24)51(31)40(57)35(23(3)4)49-38(55)25-15-16-29(44)32(18-25)61(58,59)50-33(52)21-60-26-19-27(41(5,6)7)36(53)28(20-26)42(8,9)10/h15-16,18-20,22-24,30-31,34-35,53H,11-14,17,21H2,1-10H3,(H,48,56)(H,49,55)(H,50,52)/t24-,30-,31-,34?,35?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058494
(3,5-Di-tert-butyl-4-hydroxy-benzoic acid 2,6-di-te...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1cc(c(OC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C57H77F3N4O10S/c1-30(2)43(47(66)57(58,59)60)61-50(69)42-29-33-19-17-18-20-41(33)64(42)51(70)44(31(3)4)62-48(67)32-21-23-36(24-22-32)75(72,73)63-49(68)34-25-39(55(11,12)13)46(40(26-34)56(14,15)16)74-52(71)35-27-37(53(5,6)7)45(65)38(28-35)54(8,9)10/h21-28,30-31,33,41-44,65H,17-20,29H2,1-16H3,(H,61,69)(H,62,67)(H,63,68)/t33-,41-,42-,43?,44?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058476
((S)-1-[(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)Show SMILES CC(C)C(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)C(F)(F)F Show InChI InChI=1S/C46H56ClF3N4O8S2/c1-25(2)37(39(56)46(48,49)50)52-42(59)36-21-28-11-9-10-12-35(28)54(36)43(60)34(24-63-30-22-32(44(3,4)5)38(55)33(23-30)45(6,7)8)51-40(57)26-13-15-27(16-14-26)41(58)53-64(61,62)31-19-17-29(47)18-20-31/h13-20,22-23,25,28,34-37,55H,9-12,21,24H2,1-8H3,(H,51,57)(H,52,59)(H,53,58)/t28?,34-,35?,36+,37?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058482
((S)-1-{(R)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)Show SMILES CC(C)C(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CCCCNC(=O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)C(F)(F)F Show InChI InChI=1S/C51H65ClF3N5O9S/c1-29(2)42(44(63)51(53,54)55)58-47(66)40-28-33-13-9-10-15-39(33)60(40)48(67)38(14-11-12-24-56-41(61)27-30-25-36(49(3,4)5)43(62)37(26-30)50(6,7)8)57-45(64)31-16-18-32(19-17-31)46(65)59-70(68,69)35-22-20-34(52)21-23-35/h16-23,25-26,29,33,38-40,42,62H,9-15,24,27-28H2,1-8H3,(H,56,61)(H,57,64)(H,58,66)(H,59,65)/t33?,38-,39?,40+,42?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058488
((S)-1-{(R)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)Show SMILES CC(C)C(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CCCCNC(=O)CCCSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)C(F)(F)F Show InChI InChI=1S/C53H69ClF3N5O9S2/c1-31(2)44(46(65)53(55,56)57)60-49(68)42-28-34-14-9-10-16-41(34)62(42)50(69)40(59-47(66)32-18-20-33(21-19-32)48(67)61-73(70,71)37-24-22-35(54)23-25-37)15-11-12-26-58-43(63)17-13-27-72-36-29-38(51(3,4)5)45(64)39(30-36)52(6,7)8/h18-25,29-31,34,40-42,44,64H,9-17,26-28H2,1-8H3,(H,58,63)(H,59,66)(H,60,68)(H,61,67)/t34?,40-,41?,42+,44?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50058472
((R)-2-(2-Amino-3-methyl-butyryl)-2-aza-bicyclo[2.2...)Show SMILES CC(C)[C@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F |wU:14.16,18.20,wD:3.2,(2.53,-22.08,;3.86,-21.31,;4.97,-21.94,;3.88,-19.77,;2.55,-19,;5.3,-18.9,;5.46,-17.36,;6.54,-19.79,;6.52,-21.33,;8.13,-21.43,;7.74,-19.93,;9.28,-19.93,;9.27,-21.47,;7.93,-22.23,;7.96,-19.16,;8.12,-17.64,;6.88,-16.72,;9.92,-17.4,;10.05,-15.67,;8.92,-14.64,;7.45,-15.12,;9.25,-13.13,;11.53,-15.21,;11.85,-13.7,;12.67,-16.23,;13.71,-17.17,;12.59,-17.84,;14.25,-15.99,)| Show InChI InChI=1S/C19H30F3N3O3/c1-9(2)13(23)18(28)25-12-7-5-11(6-8-12)15(25)17(27)24-14(10(3)4)16(26)19(20,21)22/h9-15H,5-8,23H2,1-4H3,(H,24,27)/t11?,12?,13-,14-,15+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Human Leukocyte Elastase from human sputum |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 2A
(Sus scrofa) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
The concentrarion of the compound required to achieve 50% inhibition against pig pancreatic elastase |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Prolyl endopeptidase
(Homo sapiens (Human)) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
The concentrarion of the compound required to achieve 50% inhibition against prolyl endopeptidase |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-2 |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-9 |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Stromelysin-1
(Homo sapiens (Human)) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-3 |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50058473
((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...)Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherche Servier
Curated by ChEMBL
| Assay Description
The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-1 |
J Med Chem 40: 1906-18 (1997)
Article DOI: 10.1021/jm960772z
BindingDB Entry DOI: 10.7270/Q2MS3RW1 |
More data for this
Ligand-Target Pair | |
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