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Compile Data Set for Download or QSAR

Found 6 hits with Last Name = 'agha' and Initial = 'bj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50226399
PNG
(CHEMBL3143932)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)Sc1nnnn1-c1ccccc1
Show InChI InChI=1S/C28H38N8O7S/c1-17(2)35(28(42)44-27-31-32-33-36(27)20-10-7-6-8-11-20)16-22(37)21-12-9-15-34(21)26(41)19(4)30-25(40)18(3)29-23(38)13-14-24(39)43-5/h6-8,10-11,17-19,21H,9,12-16H2,1-5H3,(H,29,38)(H,30,40)/t18-,19-,21-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of porcine pancreatic (PP) elastase


J Med Chem 29: 1468-76 (1986)


Article DOI: 10.1021/jm00158a025
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50226400
PNG
(CHEMBL3143923)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)Sc1nnnn1C
Show InChI InChI=1S/C23H36N8O7S/c1-13(2)31(23(37)39-22-26-27-28-29(22)5)12-17(32)16-8-7-11-30(16)21(36)15(4)25-20(35)14(3)24-18(33)9-10-19(34)38-6/h13-16H,7-12H2,1-6H3,(H,24,33)(H,25,35)/t14-,15-,16-/m0/s1
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1.95E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of porcine pancreatic (PP) elastase


J Med Chem 29: 1468-76 (1986)


Article DOI: 10.1021/jm00158a025
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50226396
PNG
(CHEMBL3143922)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)Oc1ccccc1
Show InChI InChI=1S/C27H38N4O8/c1-17(2)31(27(37)39-20-10-7-6-8-11-20)16-22(32)21-12-9-15-30(21)26(36)19(4)29-25(35)18(3)28-23(33)13-14-24(34)38-5/h6-8,10-11,17-19,21H,9,12-16H2,1-5H3,(H,28,33)(H,29,35)/t18-,19-,21-/m0/s1
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3.15E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of porcine pancreatic (PP) elastase


J Med Chem 29: 1468-76 (1986)


Article DOI: 10.1021/jm00158a025
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50226401
PNG
(CHEMBL3143927)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C27H33F5N4O8/c1-12(2)36(27(42)44-24-22(31)20(29)19(28)21(30)23(24)32)11-16(37)15-7-6-10-35(15)26(41)14(4)34-25(40)13(3)33-17(38)8-9-18(39)43-5/h12-15H,6-11H2,1-5H3,(H,33,38)(H,34,40)/t13-,14-,15-/m0/s1
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3.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of porcine pancreatic (PP) elastase


J Med Chem 29: 1468-76 (1986)


Article DOI: 10.1021/jm00158a025
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50226397
PNG
(CHEMBL3143925)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C27H37N5O10/c1-16(2)31(27(38)42-20-10-8-19(9-11-20)32(39)40)15-22(33)21-7-6-14-30(21)26(37)18(4)29-25(36)17(3)28-23(34)12-13-24(35)41-5/h8-11,16-18,21H,6-7,12-15H2,1-5H3,(H,28,34)(H,29,36)/t17-,18-,21-/m0/s1
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4.25E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of porcine pancreatic (PP) elastase


J Med Chem 29: 1468-76 (1986)


Article DOI: 10.1021/jm00158a025
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50226398
PNG
(CHEMBL3143926)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C25H35F7N4O8/c1-13(2)36(22(42)44-12-23(26,27)24(28,29)25(30,31)32)11-17(37)16-7-6-10-35(16)21(41)15(4)34-20(40)14(3)33-18(38)8-9-19(39)43-5/h13-16H,6-12H2,1-5H3,(H,33,38)(H,34,40)/t14-,15-,16-/m0/s1
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8.21E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of porcine pancreatic (PP) elastase


J Med Chem 29: 1468-76 (1986)


Article DOI: 10.1021/jm00158a025
More data for this
Ligand-Target Pair