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Compile Data Set for Download or QSAR

Found 6 hits from Cinc   
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))
BDBM50069667
PNG
((S)-3-{[1-((S)-2-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES COC(=O)C(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
Show InChI InChI=1S/C32H38ClN5O10S/c1-17(2)25(26(39)32(45)48-5)36-30(43)24-7-6-16-38(24)31(44)19(4)35-27(40)18(3)34-28(41)20-8-10-21(11-9-20)29(42)37-49(46,47)23-14-12-22(33)13-15-23/h8-15,17-19,24-25H,6-7,16H2,1-5H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)/t18-,19-,24?,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
Tested for rate of substrate hydrolysis in the presence of human neutrophil elastase


Bioorg Med Chem Lett 8: 63-4 (1999)


Article DOI: 10.1016/s0960-894x(97)10184-6
BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair
Esterase D


(Sus scrofa)
BDBM50069665
PNG
((E)-2-Acetoxy-3-{[(S)-1-((S)-2-{(S)-2-[4-(4-chloro...)
Show SMILES COC(=O)C(\OC(C)=O)=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
Show InChI InChI=1S/C34H40ClN5O11S/c1-18(2)27(28(34(47)50-6)51-21(5)41)38-32(45)26-8-7-17-40(26)33(46)20(4)37-29(42)19(3)36-30(43)22-9-11-23(12-10-22)31(44)39-52(48,49)25-15-13-24(35)14-16-25/h9-16,18-20,26H,7-8,17H2,1-6H3,(H,36,43)(H,37,42)(H,38,45)(H,39,44)/b28-27+/t19-,20-,26-/m0/s1
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13n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 10 nM


Bioorg Med Chem Lett 8: 63-4 (1999)


Article DOI: 10.1016/s0960-894x(97)10184-6
BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair
Esterase D


(Sus scrofa)
BDBM50069665
PNG
((E)-2-Acetoxy-3-{[(S)-1-((S)-2-{(S)-2-[4-(4-chloro...)
Show SMILES COC(=O)C(\OC(C)=O)=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
Show InChI InChI=1S/C34H40ClN5O11S/c1-18(2)27(28(34(47)50-6)51-21(5)41)38-32(45)26-8-7-17-40(26)33(46)20(4)37-29(42)19(3)36-30(43)22-9-11-23(12-10-22)31(44)39-52(48,49)25-15-13-24(35)14-16-25/h9-16,18-20,26H,7-8,17H2,1-6H3,(H,36,43)(H,37,42)(H,38,45)(H,39,44)/b28-27+/t19-,20-,26-/m0/s1
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13n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
pA2 value towards endothelin receptor A was determined as functional ETA antagonism


Bioorg Med Chem Lett 8: 63-4 (1999)


Article DOI: 10.1016/s0960-894x(97)10184-6
BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair
Esterase D


(Sus scrofa)
BDBM50069664
PNG
((E)-2-Acetoxy-3-[((S)-1-{(S)-2-[(S)-2-(3-methoxyca...)
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(C(C)C)=C(\OC(C)=O)C(=O)OC
Show InChI InChI=1S/C25H38N4O10/c1-13(2)20(21(25(36)38-7)39-16(5)30)28-23(34)17-9-8-12-29(17)24(35)15(4)27-22(33)14(3)26-18(31)10-11-19(32)37-6/h13-15,17H,8-12H2,1-7H3,(H,26,31)(H,27,33)(H,28,34)/b21-20+/t14-,15-,17-/m0/s1
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130n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 9 uM


Bioorg Med Chem Lett 8: 63-4 (1999)


Article DOI: 10.1016/s0960-894x(97)10184-6
BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair
Esterase D


(Sus scrofa)
BDBM50069664
PNG
((E)-2-Acetoxy-3-[((S)-1-{(S)-2-[(S)-2-(3-methoxyca...)
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(C(C)C)=C(\OC(C)=O)C(=O)OC
Show InChI InChI=1S/C25H38N4O10/c1-13(2)20(21(25(36)38-7)39-16(5)30)28-23(34)17-9-8-12-29(17)24(35)15(4)27-22(33)14(3)26-18(31)10-11-19(32)37-6/h13-15,17H,8-12H2,1-7H3,(H,26,31)(H,27,33)(H,28,34)/b21-20+/t14-,15-,17-/m0/s1
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130n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
pA2 value towards endothelin receptor A was determined as functional ETA antagonism


Bioorg Med Chem Lett 8: 63-4 (1999)


Article DOI: 10.1016/s0960-894x(97)10184-6
BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50014748
PNG
(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
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200n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
Tested for rate of substrate hydrolysis in the presence of human neutrophil elastase


Bioorg Med Chem Lett 8: 63-4 (1999)


Article DOI: 10.1016/s0960-894x(97)10184-6
BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair