Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50001321 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 |
|---|
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014738
(CHEMBL130253 | N-(Adamantyl-sulfonyl)-N-(methoxy s...)Show SMILES COC(=O)CCC(=O)NCCCC[C@H](NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F |TLB:25:24:27:19.20.21,25:20:27:26.24.23,THB:23:22:19:26.24.25,23:24:19:27.22.21| Show InChI InChI=1S/C32H49F3N4O8S/c1-19(2)27(28(42)32(33,34)35)37-29(43)24-8-6-12-39(24)30(44)23(7-4-5-11-36-25(40)9-10-26(41)47-3)38-48(45,46)31-16-20-13-21(17-31)15-22(14-20)18-31/h19-24,27,38H,4-18H2,1-3H3,(H,36,40)(H,37,43)/t20?,21?,22?,23-,24-,27-,31?/m0/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
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| PubMed
| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014735
((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C25H33F3N4O6/c1-14(2)19(20(33)25(26,27)28)31-22(35)18-11-8-12-32(18)23(36)16(4)29-21(34)15(3)30-24(37)38-13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-19H,8,11-13H2,1-4H3,(H,29,34)(H,30,37)(H,31,35)/t15-,16-,18-,19-/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014736
((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H35F3N4O6/c1-11(2)15(16(30)22(23,24)25)28-18(32)14-9-8-10-29(14)19(33)13(4)26-17(31)12(3)27-20(34)35-21(5,6)7/h11-15H,8-10H2,1-7H3,(H,26,31)(H,27,34)(H,28,32)/t12-,13-,14-,15-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014737
(CHEMBL446422 | {1-Benzyl-2-oxo-2-[2-(3,3,3-trifluo...)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C25H34F3N3O5/c1-15(2)19(20(32)25(26,27)28)30-21(33)18-12-9-13-31(18)22(34)17(14-16-10-7-6-8-11-16)29-23(35)36-24(3,4)5/h6-8,10-11,15,17-19H,9,12-14H2,1-5H3,(H,29,35)(H,30,33)/t17-,18-,19-/m0/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014748
(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)OC Show InChI InChI=1S/C23H36N4O9/c1-12(2)18(19(30)23(34)36-6)26-21(32)15-8-7-11-27(15)22(33)14(4)25-20(31)13(3)24-16(28)9-10-17(29)35-5/h12-15,18H,7-11H2,1-6H3,(H,24,28)(H,25,31)(H,26,32)/t13-,14-,15-,18-/m0/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014745
(3-{2-[2-(2-Benzyloxycarbonylamino-propionylamino)-...)Show SMILES CCOC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C23H32N4O8/c1-6-34-22(32)18(28)13(2)24-19(29)14(3)25-20(30)15(4)26-21(31)16(5)27-23(33)35-12-17-10-8-7-9-11-17/h7-11,13-16H,6,12H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)(H,27,33)/t13-,14-,15-,16-/m0/s1 | PDB
MMDB
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014734
(CHEMBL132768 | N-{1-Benzyl-2-oxo-2-[2-(3,3,3-trifl...)Show SMILES COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C25H32F3N3O6/c1-15(2)21(22(34)25(26,27)28)30-23(35)18-10-7-13-31(18)24(36)17(14-16-8-5-4-6-9-16)29-19(32)11-12-20(33)37-3/h4-6,8-9,15,17-18,21H,7,10-14H2,1-3H3,(H,29,32)(H,30,35)/t17-,18+,21+/m1/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014747
(3-[(1-{2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]...)Show SMILES COC(=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O Show InChI InChI=1S/C20H30N4O7/c1-11(16(26)20(30)31-4)21-18(28)15-8-6-10-24(15)19(29)12(2)22-17(27)14-7-5-9-23(14)13(3)25/h11-12,14-15H,5-10H2,1-4H3,(H,21,28)(H,22,27)/t11-,12-,14-,15-/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
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DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| 850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014733
(2,2-Difluoro-4-[(1-{2-[2-(3-methoxycarbonyl-propio...)Show SMILES CCOC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)C(C)C Show InChI InChI=1S/C25H38F2N4O9/c1-7-40-24(38)25(26,27)20(34)19(13(2)3)30-22(36)16-9-8-12-31(16)23(37)15(5)29-21(35)14(4)28-17(32)10-11-18(33)39-6/h13-16,19H,7-12H2,1-6H3,(H,28,32)(H,29,35)(H,30,36)/t14-,15-,16-,19-/m0/s1 | PDB
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PC sid
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| 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014742
(Acetyl-Ala-Ala-Pro-Ala-trifluromethane | CHEMBL130...)Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F Show InChI InChI=1S/C17H25F3N4O5/c1-8(13(26)17(18,19)20)22-15(28)12-6-5-7-24(12)16(29)10(3)23-14(27)9(2)21-11(4)25/h8-10,12H,5-7H2,1-4H3,(H,21,25)(H,22,28)(H,23,27)/t8-,9-,10-,12-/m0/s1 | PDB
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| 2.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014740
(Acetyl-Pro-Ala-Pro-Ala-trifluoro methane | CHEMBL1...)Show SMILES C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F Show InChI InChI=1S/C19H27F3N4O5/c1-10(15(28)19(20,21)22)23-17(30)14-7-5-9-26(14)18(31)11(2)24-16(29)13-6-4-8-25(13)12(3)27/h10-11,13-14H,4-9H2,1-3H3,(H,23,30)(H,24,29)/t10-,11-,13-,14-/m0/s1 | PDB
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PC cid
PC sid
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| >8.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014732
(1-{2-[2-(5-Dimethylamino-naphthalene-1-sulfonylami...)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C29H38F3N5O6S/c1-16(2)24(25(38)29(30,31)32)34-27(40)22-13-9-15-37(22)28(41)18(4)33-26(39)17(3)35-44(42,43)23-14-8-10-19-20(23)11-7-12-21(19)36(5)6/h7-8,10-12,14,16-18,22,24,35H,9,13,15H2,1-6H3,(H,33,39)(H,34,40)/t17-,18-,22-,24-/m0/s1 | PDB
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PC cid
PC sid
UniChem
Similars
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| 1.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014731
(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC Show InChI InChI=1S/C27H36N4O9/c1-16(28-21(32)12-13-22(33)39-3)24(35)29-17(2)26(37)31-14-8-11-20(31)25(36)30-19(23(34)27(38)40-4)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t16-,17-,19-,20-/m0/s1 | PDB
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PC cid
PC sid
UniChem
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| >1.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
Chymotrypsin-like elastase family member 1
(Homo sapiens (Human)) | BDBM50014743
(CHEMBL132171 | N-(1-{2-[2-(1-Benzyl-3,3,3-trifluor...)Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C26H33F3N4O7/c1-15(30-20(34)11-12-21(35)40-3)23(37)31-16(2)25(39)33-13-7-10-19(33)24(38)32-18(22(36)26(27,28)29)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19H,7,10-14H2,1-3H3,(H,30,34)(H,31,37)(H,32,38)/t15-,16-,18-,19-/m0/s1 | PDB
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UniChem
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| >1.50E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merrell Dow Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity against human Elastase |
J Med Chem 33: 394-407 (1990)
BindingDB Entry DOI: 10.7270/Q26D5RZ5 |
More data for this
Ligand-Target Pair | |
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