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Compile Data Set for Download or QSAR

Found 5 hits of ki data for polymerid = 50000358   
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
Kallikrein 2


(Homo sapiens (Human))
BDBM50396163
PNG
(CHEMBL2171880)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(O)=O
Show InChI InChI=1S/C59H82N16O11/c1-32(2)49(75-54(82)43(22-13-14-24-60)71-56(84)45(26-36-16-7-6-8-17-36)72-53(81)44(70-50(78)33(3)61)23-15-25-64-59(62)63)58(86)74-47(28-38-30-66-42-21-12-10-19-40(38)42)57(85)73-46(27-37-29-65-41-20-11-9-18-39(37)41)55(83)69-35(5)52(80)68-34(4)51(79)67-31-48(76)77/h6-12,16-21,29-30,32-35,43-47,49,65-66H,13-15,22-28,31,60-61H2,1-5H3,(H,67,79)(H,68,80)(H,69,83)(H,70,78)(H,71,84)(H,72,81)(H,73,85)(H,74,86)(H,75,82)(H,76,77)(H4,62,63,64)/t33-,34-,35-,43-,44-,45-,46-,47-,49-/m0/s1
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Article
PubMed
1.41E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK2 after 1 hr by phage-display based Immunofluorometric Assay


J Med Chem 55: 6669-86 (2012)


Article DOI: 10.1021/jm300407t
BindingDB Entry DOI: 10.7270/Q2N017N9
More data for this
Ligand-Target Pair
Kallikrein 2


(Homo sapiens (Human))
BDBM50292533
PNG
(CHEMBL446790 | Fukugetin)
Show SMILES Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2C(=O)CC(Oc12)c1ccc(O)c(O)c1
Show InChI InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22?,27-,29+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Campus Inc

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human tissue kallikrein-2 expressed in baculovirus infected insect cells using Abz-KLRSSQ-EDDnp as substrate preincubated fo...


Bioorg Med Chem Lett 26: 1485-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.039
BindingDB Entry DOI: 10.7270/Q2862J9K
More data for this
Ligand-Target Pair
Kallikrein 2


(Homo sapiens (Human))
BDBM50256262
PNG
(CHEMBL4070056)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3)C(C)C
Show InChI InChI=1S/C114H161N29O28S3/c1-10-62(4)94-107(166)136-85(101(160)124-63(5)108(167)141(9)53-91(151)140(8)52-90(150)139(7)51-89(149)126-75(22-16-39-122-113(117)118)95(154)128-77(111(170)171)23-17-40-123-114(119)120)59-173-56-70-43-69-44-71(45-70)57-174-60-86(103(162)137-93(61(2)3)106(165)131-79(47-67-27-33-73(147)34-28-67)98(157)132-82(49-68-29-35-74(148)36-30-68)109(168)142-41-18-24-87(142)104(163)130-80(50-92(152)153)99(158)138-94)135-96(155)76(21-14-15-38-121-112(115)116)127-97(156)78(46-66-25-31-72(146)32-26-66)129-105(164)88-37-42-143(88)110(169)81(48-65-19-12-11-13-20-65)133-100(159)83(54-144)134-102(161)84(58-172-55-69)125-64(6)145/h11-13,19-20,25-36,43-45,61-63,75-88,93-94,144,146-148H,10,14-18,21-24,37-42,46-60H2,1-9H3,(H,124,160)(H,125,145)(H,126,149)(H,127,156)(H,128,154)(H,129,164)(H,130,163)(H,131,165)(H,132,157)(H,133,159)(H,134,161)(H,135,155)(H,136,166)(H,137,162)(H,138,158)(H,152,153)(H,170,171)(H4,115,116,121)(H4,117,118,122)(H4,119,120,123)/t62-,63-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88?,93-,94-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 10His-tagged KLK2 (1 to 261 residues) expressed in mouse NS0 cells using fluorogenic PFR-AMC peptide as su...


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Kallikrein 2


(Homo sapiens (Human))
BDBM50256260
PNG
(CHEMBL4094403)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC[C@H](C)NC(=O)[C@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1S/C76H105N19O19S3/c1-40(2)22-53-67(105)94-60(75(113)114)38-117-35-47-24-45-23-46(25-47)34-116-37-59(71(109)84-41(3)30-82-52(28-48-31-80-39-83-48)66(104)87-51(17-18-62(77)99)65(103)89-55(29-63(100)101)69(107)88-53)93-64(102)50(12-8-9-20-81-76(78)79)86-68(106)54(26-44-13-15-49(98)16-14-44)90-73(111)61-19-21-95(61)74(112)56(27-43-10-6-5-7-11-43)91-70(108)57(32-96)92-72(110)58(36-115-33-45)85-42(4)97/h5-7,10-11,13-16,23-25,31,39-41,50-61,82,96,98H,8-9,12,17-22,26-30,32-38H2,1-4H3,(H2,77,99)(H,80,83)(H,84,109)(H,85,97)(H,86,106)(H,87,104)(H,88,107)(H,89,103)(H,90,111)(H,91,108)(H,92,110)(H,93,102)(H,94,105)(H,100,101)(H,113,114)(H4,78,79,81)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61?/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 10His-tagged KLK2 (1 to 261 residues) expressed in mouse NS0 cells using fluorogenic PFR-AMC peptide as su...


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Kallikrein 2


(Homo sapiens (Human))
BDBM50256261
PNG
(CHEMBL4059991)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N2)c3
Show InChI InChI=1S/C117H160N32O28S3/c1-59(2)37-78-100(161)141-86(105(166)129-60(3)111(172)146(9)52-95(156)145(8)51-94(155)144(7)50-93(154)132-76(27-16-32-124-116(120)121)98(159)133-77(115(176)177)28-17-33-125-117(122)123)57-179-54-65-38-64-39-66(40-65)55-180-58-87(114(175)149-36-20-31-90(149)109(170)137-79(41-67-47-126-73-24-13-10-21-70(67)73)101(162)135-83(46-96(157)158)99(160)130-61(4)112(173)147-34-18-29-88(147)107(168)136-78)142-103(164)80(42-68-48-127-74-25-14-11-22-71(68)74)138-108(169)89-30-19-35-148(89)113(174)84(45-92(119)153)140-102(163)81(43-69-49-128-75-26-15-12-23-72(69)75)139-110(171)97(62(5)150)143-104(165)82(44-91(118)152)134-106(167)85(56-178-53-64)131-63(6)151/h10-15,21-26,38-40,47-49,59-62,76-90,97,126-128,150H,16-20,27-37,41-46,50-58H2,1-9H3,(H2,118,152)(H2,119,153)(H,129,166)(H,130,160)(H,131,151)(H,132,154)(H,133,159)(H,134,167)(H,135,162)(H,136,168)(H,137,170)(H,138,169)(H,139,171)(H,140,163)(H,141,161)(H,142,164)(H,143,165)(H,157,158)(H,176,177)(H4,120,121,124)(H4,122,123,125)/t60-,61-,62+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,97-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair