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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'lesner' and Initial = 'a'   
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
Cathepsin G


(Homo sapiens (Human))
BDBM21737
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6] |r|
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



University of Gda£?sk

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G (unknown origin)


Bioorg Med Chem 17: 3302-7 (2009)


Article DOI: 10.1016/j.bmc.2009.03.045
BindingDB Entry DOI: 10.7270/Q2959HG1
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50263166
PNG
(CHEMBL4071346)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CCC)P(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C44H55Cl2N6O11PS/c1-4-7-37(64(61,62-30-18-12-27(45)13-19-30)63-31-20-14-28(46)15-21-31)51-42(58)33(23-38(55)56)47-41(57)32(22-26-10-16-29(53)17-11-26)48-43(59)39(25(2)3)50-36(54)9-6-5-8-35-40-34(24-65-35)49-44(60)52-40/h10-21,25,32-35,37,39-40,53H,4-9,22-24H2,1-3H3,(H,47,57)(H,48,59)(H,50,54)(H,51,58)(H,55,56)(H2,49,52,60)/t32-,33-,34-,35-,37?,39-,40-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



INSERM UMR1100,"Centre d'Etude des Pathologies Respiratoires" , Université de Tours , 37032 Tours , France.

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01416
BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50263172
PNG
(CHEMBL4085013)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(O)=O)C(=O)NC(C)P(=O)(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C42H49Cl2N6O11PS/c1-24(62(59,60-29-16-10-26(43)11-17-29)61-30-18-12-27(44)13-19-30)45-39(55)32(22-37(53)54)46-40(56)31(21-25-8-14-28(51)15-9-25)47-41(57)34-5-4-20-50(34)36(52)7-3-2-6-35-38-33(23-63-35)48-42(58)49-38/h8-19,24,31-35,38,51H,2-7,20-23H2,1H3,(H,45,55)(H,46,56)(H,47,57)(H,53,54)(H2,48,49,58)/t24?,31-,32-,33-,34-,35-,38-/m0/s1
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21n/an/an/an/an/an/an/an/a



INSERM UMR1100,"Centre d'Etude des Pathologies Respiratoires" , Université de Tours , 37032 Tours , France.

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01416
BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Transmembrane protease serine 11D


(Homo sapiens (Human))
BDBM50323871
PNG
((6S,9S,12S,15S)-1,20-diamino-12-(3-amino-3-oxoprop...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1N)C(O)=O |r|
Show InChI InChI=1S/C28H44N12O9/c29-15-6-2-1-5-14(15)22(44)37-16(7-3-11-35-27(31)32)23(45)38-17(9-10-20(30)41)24(46)40-19(13-21(42)43)25(47)39-18(26(48)49)8-4-12-36-28(33)34/h1-2,5-6,16-19H,3-4,7-13,29H2,(H2,30,41)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,31,32,35)(H4,33,34,36)/t16-,17-,18-,19-/m0/s1
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54.3n/an/an/an/an/an/an/an/a



Faculty of Chemistry Gdansk University

Curated by ChEMBL


Assay Description
Inhibition of human HAT by FRET assay


Bioorg Med Chem 18: 5504-9 (2010)


Article DOI: 10.1016/j.bmc.2010.06.059
BindingDB Entry DOI: 10.7270/Q2X06779
More data for this
Ligand-Target Pair
Transmembrane protease serine 11D


(Homo sapiens (Human))
BDBM50323872
PNG
((6S,9S,12S,15S)-1,19-diamino-9-(3-amino-3-oxopropy...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1N)C(O)=O |r|
Show InChI InChI=1S/C28H44N10O9/c29-12-4-3-8-19(27(46)47)37-26(45)20(14-22(40)41)38-25(44)18(10-11-21(31)39)36-24(43)17(9-5-13-34-28(32)33)35-23(42)15-6-1-2-7-16(15)30/h1-2,6-7,17-20H,3-5,8-14,29-30H2,(H2,31,39)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t17-,18-,19-,20-/m0/s1
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112n/an/an/an/an/an/an/an/a



Faculty of Chemistry Gdansk University

Curated by ChEMBL


Assay Description
Inhibition of human HAT by FRET assay


Bioorg Med Chem 18: 5504-9 (2010)


Article DOI: 10.1016/j.bmc.2010.06.059
BindingDB Entry DOI: 10.7270/Q2X06779
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human neutrophil elastase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00776
BindingDB Entry DOI: 10.7270/Q2SX6HT9
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM50323871
PNG
((6S,9S,12S,15S)-1,20-diamino-12-(3-amino-3-oxoprop...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1N)C(O)=O |r|
Show InChI InChI=1S/C28H44N12O9/c29-15-6-2-1-5-14(15)22(44)37-16(7-3-11-35-27(31)32)23(45)38-17(9-10-20(30)41)24(46)40-19(13-21(42)43)25(47)39-18(26(48)49)8-4-12-36-28(33)34/h1-2,5-6,16-19H,3-4,7-13,29H2,(H2,30,41)(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,31,32,35)(H4,33,34,36)/t16-,17-,18-,19-/m0/s1
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973n/an/an/an/an/an/an/an/a



Faculty of Chemistry Gdansk University

Curated by ChEMBL


Assay Description
Inhibition of human matriptase by FRET assay


Bioorg Med Chem 18: 5504-9 (2010)


Article DOI: 10.1016/j.bmc.2010.06.059
BindingDB Entry DOI: 10.7270/Q2X06779
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM50323872
PNG
((6S,9S,12S,15S)-1,19-diamino-9-(3-amino-3-oxopropy...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1N)C(O)=O |r|
Show InChI InChI=1S/C28H44N10O9/c29-12-4-3-8-19(27(46)47)37-26(45)20(14-22(40)41)38-25(44)18(10-11-21(31)39)36-24(43)17(9-5-13-34-28(32)33)35-23(42)15-6-1-2-7-16(15)30/h1-2,6-7,17-20H,3-5,8-14,29-30H2,(H2,31,39)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t17-,18-,19-,20-/m0/s1
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1.71E+3n/an/an/an/an/an/an/an/a



Faculty of Chemistry Gdansk University

Curated by ChEMBL


Assay Description
Inhibition of human matriptase by FRET assay


Bioorg Med Chem 18: 5504-9 (2010)


Article DOI: 10.1016/j.bmc.2010.06.059
BindingDB Entry DOI: 10.7270/Q2X06779
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50263165
PNG
(CHEMBL4102959)
Show SMILES CC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C34H37Cl2N4O10P/c1-20(51(48,49-26-13-7-23(35)8-14-26)50-27-15-9-24(36)10-16-27)37-32(45)29(19-31(43)44)38-33(46)28(18-22-5-11-25(42)12-6-22)39-34(47)30-4-3-17-40(30)21(2)41/h5-16,20,28-30,42H,3-4,17-19H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,43,44)/t20?,28-,29-,30-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



INSERM UMR1100,"Centre d'Etude des Pathologies Respiratoires" , Université de Tours , 37032 Tours , France.

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay


J Med Chem 61: 1858-1870 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01416
BindingDB Entry DOI: 10.7270/Q25B04ZT
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50546373
PNG
(CHEMBL4764657)
Show SMILES CC[C@H](N)C(=O)N[C@@]1(C[C@@H]1c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N1CCN(C)CC1)C#N |r|
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin C


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00776
BindingDB Entry DOI: 10.7270/Q2SX6HT9
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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n/an/a 44n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human neutrophil elastase


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00776
BindingDB Entry DOI: 10.7270/Q2SX6HT9
More data for this
Ligand-Target Pair