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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Kallikrein 2'   
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 |r,wU:38.40,16.24,3.3,58.60,77.82,wD:27.35,7.12,44.44,72.77,(20.21,-46.05,;18.87,-46.82,;17.54,-46.05,;18.87,-48.35,;17.54,-49.12,;16.21,-48.35,;16.21,-46.81,;14.88,-49.12,;14.88,-50.66,;16.21,-51.43,;16.21,-52.97,;17.54,-53.74,;17.54,-55.29,;13.54,-48.35,;12.21,-49.12,;12.21,-50.66,;10.87,-48.35,;10.87,-46.81,;12.21,-46.04,;13.54,-46.81,;14.88,-46.04,;14.88,-44.5,;13.55,-43.73,;12.21,-44.5,;9.54,-49.11,;8.21,-48.34,;8.21,-46.81,;6.87,-49.11,;6.87,-50.65,;8.21,-51.42,;8.21,-52.97,;9.53,-53.73,;9.53,-55.28,;8.2,-56.05,;10.86,-56.05,;5.54,-48.34,;4.21,-49.11,;4.21,-50.65,;2.87,-48.34,;2.87,-46.8,;1.54,-49.11,;20.21,-49.13,;20.21,-50.67,;21.55,-48.36,;22.88,-49.13,;22.88,-50.68,;24.21,-51.44,;25.62,-50.82,;26.65,-51.97,;25.87,-53.3,;26.34,-54.77,;25.32,-55.91,;23.81,-55.58,;23.34,-54.12,;24.36,-52.98,;24.21,-48.36,;24.21,-46.82,;25.54,-49.14,;26.88,-48.36,;26.88,-46.83,;28.22,-46.05,;29.62,-46.69,;30.65,-45.54,;29.89,-44.21,;30.36,-42.75,;29.33,-41.6,;27.82,-41.92,;27.35,-43.39,;28.38,-44.53,;28.22,-49.13,;28.22,-50.68,;29.55,-48.37,;30.88,-49.14,;30.88,-50.68,;32.21,-48.37,;32.21,-46.84,;33.55,-49.14,;34.88,-48.38,;34.88,-46.84,;36.22,-49.15,;36.22,-50.69,;37.54,-48.38,;38.88,-49.15,;40.21,-48.38,;41.55,-49.15,;40.21,-46.84,)|
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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PC sid
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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
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 |r|
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)

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 |r|
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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n/an/a 3.20E+3n/an/an/an/an/an/a



Campus Inc

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein-2 expressed in baculovirus infected insect cells using Abz-KLRSSQ-EDDnp as substrate preincubated for 10 mins f...


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

More data for this
Ligand-Target Pair
Kallikrein 2


(Homo sapiens (Human))
BDBM50326050
PNG
(CHEMBL1240617)
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](N)CO)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)N[C@@H](Cc1ccccc1)C(O)=O |r,wU:78.83,3.3,38.39,59.61,16.24,wD:73.78,45.45,27.35,7.12,83.87,(16.62,-15.91,;15.28,-16.68,;13.95,-15.91,;15.28,-18.23,;13.95,-18.99,;12.61,-18.23,;12.61,-16.7,;11.28,-19,;11.28,-20.54,;12.61,-21.31,;12.61,-22.86,;13.93,-23.62,;13.94,-25.16,;9.95,-18.22,;8.61,-18.99,;8.61,-20.53,;7.28,-18.22,;7.28,-16.68,;8.61,-15.91,;9.95,-16.69,;11.28,-15.92,;11.29,-14.38,;9.95,-13.61,;8.62,-14.37,;5.94,-18.98,;4.6,-18.23,;4.6,-16.69,;3.27,-19,;3.27,-20.54,;4.6,-21.32,;4.6,-22.85,;5.94,-23.6,;5.94,-25.14,;4.6,-25.92,;7.27,-25.9,;1.95,-18.22,;.61,-18.99,;.61,-20.53,;-.72,-18.22,;-2.04,-18.97,;-.72,-16.68,;.62,-15.89,;16.62,-18.99,;16.62,-20.53,;17.95,-18.22,;19.28,-19,;19.28,-20.54,;20.56,-21.41,;22,-20.88,;22.94,-22.1,;22.08,-23.38,;22.45,-24.87,;21.33,-25.95,;19.85,-25.51,;19.48,-24.02,;20.6,-22.96,;20.61,-18.23,;20.61,-16.7,;21.95,-18.99,;23.29,-18.22,;23.29,-16.69,;24.51,-15.74,;25.76,-16.65,;27.01,-15.74,;26.53,-14.28,;27.29,-12.94,;26.53,-11.61,;24.99,-11.61,;24.21,-12.94,;24.98,-14.28,;24.62,-18.99,;24.62,-20.54,;25.96,-18.23,;27.29,-19,;27.29,-20.54,;28.62,-18.24,;28.62,-16.69,;29.96,-18.99,;31.29,-18.22,;31.29,-16.68,;32.63,-18.99,;32.63,-20.53,;33.96,-18.22,;35.3,-18.99,;35.3,-20.53,;36.63,-21.31,;37.97,-20.54,;39.3,-21.31,;39.3,-22.85,;37.96,-23.62,;36.63,-22.85,;36.63,-18.22,;37.97,-18.99,;36.63,-16.69,)|
Show InChI InChI=1S/C66H88N16O12/c1-37(2)55(82-60(88)49(26-15-16-28-67)77-62(90)51(30-40-18-7-5-8-19-40)78-59(87)50(27-17-29-71-66(69)70)76-58(86)46(68)36-83)64(92)80-53(33-43-35-73-48-25-14-12-23-45(43)48)63(91)79-52(32-42-34-72-47-24-13-11-22-44(42)47)61(89)75-38(3)56(84)74-39(4)57(85)81-54(65(93)94)31-41-20-9-6-10-21-41/h5-14,18-25,34-35,37-39,46,49-55,72-73,83H,15-17,26-33,36,67-68H2,1-4H3,(H,74,84)(H,75,89)(H,76,86)(H,77,90)(H,78,87)(H,79,91)(H,80,92)(H,81,85)(H,82,88)(H,93,94)(H4,69,70,71)/t38-,39-,46-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Laboratory of Molecular Biology, Medical Research Council

Curated by ChEMBL


Assay Description
Binding affinity to human kallikrein 2


Nat Chem Biol 5: 502-7 (2009)


Article DOI: 10.1038/nchembio.184
More data for this
Ligand-Target Pair