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Compile Data Set for Download or QSAR

Found 9 hits of ic50 data for polymerid = 50000205   
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
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50326056
PNG
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Pancreatic elastase 1

Antimicrob Agents Chemother 54: 305-11 (2009)


Article DOI: 10.1128/AAC.00677-09
BindingDB Entry DOI: 10.7270/Q2JW8F39
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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n/an/a 51.6n/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum PEP

J Nat Prod 65: 76-8 (2002)


BindingDB Entry DOI: 10.7270/Q23J3CRM
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50269565
PNG
(CHEMBL500199 | propeptin)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O |r,wU:95.99,87.91,75.78,64.67,130.139,123.135,109.115,161.173,146.158,41.51,8.16,52.59,19.20,4.4,wD:2.2,60.62,152.162,23.31,(3.85,-13.81,;5.2,-14.58,;6.54,-13.81,;6.54,-12.26,;7.87,-14.58,;7.87,-16.12,;9.21,-16.89,;10.54,-16.12,;9.21,-18.44,;7.87,-19.21,;7.87,-20.76,;9.21,-21.53,;9.21,-23.08,;7.87,-23.85,;6.53,-23.08,;6.53,-21.53,;10.54,-19.22,;11.87,-18.44,;11.87,-16.9,;13.2,-19.22,;14.54,-18.45,;15.88,-19.22,;15.88,-20.77,;17.21,-18.45,;17.21,-16.9,;15.88,-16.13,;14.46,-16.76,;13.42,-15.61,;14.2,-14.27,;15.7,-14.6,;18.54,-19.23,;19.86,-18.44,;19.86,-16.89,;21.21,-19.21,;22.55,-18.46,;23.89,-19.22,;23.89,-20.77,;25.23,-18.45,;26.57,-19.22,;27.9,-18.45,;27.9,-16.9,;29.24,-19.22,;29.24,-20.77,;27.9,-21.54,;26.55,-20.77,;25.22,-21.54,;25.22,-23.09,;26.55,-23.86,;27.9,-23.09,;30.58,-18.47,;30.55,-16.93,;29.22,-16.15,;31.9,-16.15,;33.23,-16.93,;33.23,-18.47,;34.57,-19.25,;31.9,-19.25,;31.92,-14.61,;33.24,-13.83,;34.59,-14.6,;33.24,-12.28,;34.34,-10.73,;35.43,-9.2,;35.51,-7.68,;36.71,-10.03,;36.63,-11.56,;37.91,-12.39,;37.83,-13.92,;39.12,-14.75,;39.05,-16.28,;40.33,-17.11,;37.97,-17.78,;38.08,-9.35,;38.15,-7.82,;36.86,-6.98,;39.51,-7.12,;40.79,-7.95,;40.71,-9.47,;39.35,-10.16,;39.27,-11.68,;40.55,-12.52,;40.76,-14.85,;41.91,-11.82,;41.99,-10.3,;40.87,-6.43,;40.95,-4.9,;42.23,-5.73,;41.03,-3.38,;42.39,-2.68,;43.67,-3.51,;45.31,-3.63,;43.59,-5.03,;39.75,-2.55,;38.38,-3.24,;38.31,-4.77,;37.1,-2.41,;37.18,-.88,;38.53,-.19,;39.89,-.88,;40.99,.2,;40.28,1.56,;40.82,2.98,;39.87,4.16,;38.35,3.91,;37.82,2.49,;38.78,1.32,;35.74,-3.11,;34.46,-2.27,;34.53,-.75,;33.09,-2.97,;31.88,-2.03,;31.81,-.51,;30.54,.34,;30.96,1.81,;32.49,1.88,;33.47,3.06,;34.98,2.81,;35.52,1.37,;34.53,.19,;33.01,.44,;33.12,-4.5,;31.79,-5.26,;31.76,-6.8,;30.49,-4.46,;29.99,-3,;28.45,-3.02,;28,-4.49,;29.25,-5.38,;29.27,-6.92,;30.61,-7.67,;27.95,-7.71,;26.63,-6.93,;25.29,-7.68,;23.98,-6.9,;22.65,-7.66,;22.63,-9.19,;21.3,-9.93,;23.95,-9.97,;25.27,-9.21,;27.94,-9.24,;29.27,-9.99,;29.27,-11.52,;30.59,-9.23,;31.93,-9.99,;31.93,-11.52,;30.6,-12.28,;13.2,-20.76,;14.54,-21.54,;11.86,-21.56,;9.22,-13.81,;10.55,-14.58,;9.18,-12.27,;10.52,-11.5,;11.86,-12.28,;13.19,-11.5,;10.52,-9.96,;11.86,-9.18,;9.18,-9.18,;7.76,-9.81,;6.73,-8.66,;7.5,-7.32,;9.02,-7.65,;10.17,-6.61,;9.83,-5.1,;11.64,-7.08,)|
Show InChI InChI=1S/C112H140N26O27/c1-6-60(4)92(106(159)133-85(57-139)110(163)138-41-19-30-87(138)111(164)165)134-102(155)79(44-63-22-11-8-12-23-63)132-107(160)93(61(5)140)135-103(156)82(49-68-53-115-58-122-68)123-89(144)55-119-88(143)54-120-95(148)77(43-62-20-9-7-10-21-62)126-97(150)76(42-59(2)3)131-108(161)94-105(158)121-56-90(145)124-84(46-65-33-37-70(142)38-34-65)109(162)137-40-18-29-86(137)104(157)130-81(48-67-52-118-74-27-16-14-25-72(67)74)100(153)128-80(47-66-51-117-73-26-15-13-24-71(66)73)99(152)129-83(50-91(146)147)101(154)127-78(45-64-31-35-69(141)36-32-64)98(151)125-75(96(149)136-94)28-17-39-116-112(113)114/h7-16,20-27,31-38,51-53,58-61,75-87,92-94,117-118,139-142H,6,17-19,28-30,39-50,54-57H2,1-5H3,(H,115,122)(H,119,143)(H,120,148)(H,121,158)(H,123,144)(H,124,145)(H,125,151)(H,126,150)(H,127,154)(H,128,153)(H,129,152)(H,130,157)(H,131,161)(H,132,160)(H,133,159)(H,134,155)(H,135,156)(H,136,149)(H,146,147)(H,164,165)(H4,113,114,116)/t60-,61+,75-,76-,77-,78?,79-,80-,81-,82-,83-,84-,85-,86-,87-,92-,93-,94-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum PEP

J Nat Prod 65: 76-8 (2002)


BindingDB Entry DOI: 10.7270/Q23J3CRM
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50269564
PNG
(5,6,5',6'-tetrahydroxy[3,3']bibenzofuranyl-2,2'-di...)
Show SMILES COC(=O)c1oc2cc(O)c(O)cc2c1-c1c(oc2cc(O)c(O)cc12)C(=O)OC |(-3.37,-.48,;-1.83,-.48,;-1.06,.86,;-1.83,2.19,;.49,.86,;1.39,2.1,;2.85,1.63,;4.17,2.4,;5.5,1.64,;6.83,2.42,;5.51,.1,;6.85,-.67,;4.18,-.67,;2.85,.09,;1.39,-.39,;.64,-1.73,;1.55,-2.99,;.64,-4.24,;-.84,-3.76,;-2.17,-4.53,;-3.51,-3.76,;-4.84,-4.53,;-3.5,-2.22,;-4.84,-1.45,;-2.17,-1.45,;-.84,-2.21,;3.09,-2.99,;3.86,-1.65,;3.86,-4.32,;3.09,-5.65,)|
Show InChI InChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3
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n/an/a 1.14E+3n/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum PEP

J Nat Prod 65: 76-8 (2002)


BindingDB Entry DOI: 10.7270/Q23J3CRM
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50269567
PNG
(CHEMBL515528 | Kynapcin-12)
Show SMILES CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1
Show InChI InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3
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n/an/a 1.25E+3n/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum PEP

J Nat Prod 65: 76-8 (2002)


BindingDB Entry DOI: 10.7270/Q23J3CRM
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50269566
PNG
(CHEMBL458248 | polyozellin)
Show SMILES CC(=O)Oc1c2oc3cc(O)c(O)cc3c2c(OC(C)=O)c2oc3cc(O)c(O)cc3c12
Show InChI InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3
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n/an/a 2.72E+3n/an/an/an/an/an/a



Kyungpook National University

Curated by ChEMBL


Assay Description
Inhibition of Flavobacterium meningosepticum PEP

J Nat Prod 65: 76-8 (2002)


BindingDB Entry DOI: 10.7270/Q23J3CRM
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50310584
PNG
(CHEMBL1078049 | N-(5-Chloro-pyridin-2-yl)-2-(4-{N-...)
Show SMILES NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c19-13-1-2-16(22-8-13)23-17(27)9-24-5-3-14(4-6-24)26(21)10-18(28)25-12-29-11-15(25)7-20/h1-2,8,14-15H,3-6,9-12,21H2,(H,22,23,27)/t15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Torrent Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of elastase

Bioorg Med Chem Lett 19: 5021-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.058
BindingDB Entry DOI: 10.7270/Q22R3RTT
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM50326055
PNG
((1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopr...)
Show SMILES CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C38H53N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h7,10,12-13,25-27,29-30H,1,8-9,11,14-22H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Pancreatic elastase 1

Antimicrob Agents Chemother 54: 305-11 (2009)


Article DOI: 10.1128/AAC.00677-09
BindingDB Entry DOI: 10.7270/Q2JW8F39
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Homo sapiens (Human))		BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Pancreatic elastase 1

Antimicrob Agents Chemother 54: 305-11 (2009)


Article DOI: 10.1128/AAC.00677-09
BindingDB Entry DOI: 10.7270/Q2JW8F39
More data for this
Ligand-Target Pair