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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Kallikrein 4' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 4


(Homo sapiens)
BDBM50125044
PNG
(CHEMBL3623790)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2)[C@@H](C)CC)[C@@H](C)CC
Show InChI InChI=1/C69H104N20O17S2/c1-7-34(4)53-64(102)78-40(18-12-22-74-69(72)73)57(95)81-44(31-90)59(97)86-55(36(6)9-3)68(106)89-25-15-21-49(89)67(105)88-24-14-20-48(88)63(101)85-54(35(5)8-2)65(103)83-45-32-107-108-33-46(61(99)84-53)82-58(96)41(26-37-29-75-39-17-11-10-16-38(37)39)77-52(93)30-76-56(94)42(27-50(70)91)79-62(100)47-19-13-23-87(47)66(104)43(28-51(71)92)80-60(45)98/h10-11,16-17,29,34-36,40-49,53-55,75,90H,7-9,12-15,18-28,30-33H2,1-6H3,(H2,70,91)(H2,71,92)(H,76,94)(H,77,93)(H,78,102)(H,79,100)(H,80,98)(H,81,95)(H,82,96)(H,83,103)(H,84,99)(H,85,101)(H,86,97)(H4,72,73,74)/t34-,35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-/s2
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9n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method


Citation and Details
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50125028
PNG
(CHEMBL3623791)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2)[C@@H](C)CC
Show InChI InChI=1/C69H105N21O17S2/c1-5-35(3)54-64(103)79-40(18-11-23-75-69(73)74)57(96)83-45(32-91)59(98)80-41(17-9-10-22-70)66(105)90-26-14-21-50(90)68(107)89-25-13-20-49(89)63(102)87-55(36(4)6-2)65(104)85-46-33-108-109-34-47(61(100)86-54)84-58(97)42(27-37-30-76-39-16-8-7-15-38(37)39)78-53(94)31-77-56(95)43(28-51(71)92)81-62(101)48-19-12-24-88(48)67(106)44(29-52(72)93)82-60(46)99/h7-8,15-16,30,35-36,40-50,54-55,76,91H,5-6,9-14,17-29,31-34,70H2,1-4H3,(H2,71,92)(H2,72,93)(H,77,95)(H,78,94)(H,79,103)(H,80,98)(H,81,101)(H,82,99)(H,83,96)(H,84,97)(H,85,104)(H,86,100)(H,87,102)(H4,73,74,75)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/s2
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20n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method


Citation and Details
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 9.77E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Kallikrein 4


Citation and Details
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50302107
PNG
(CHEMBL567893 | Grassystatin A)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C58H95N9O16/c1-30(2)25-38(43(69)29-45(71)64-46(36(12)68)52(74)60-35(11)54(76)66(15)42(27-37-21-18-17-19-22-37)55(77)67-24-20-23-41(67)56(78)81-16)61-51(73)40(28-44(59)70)62-50(72)39(26-31(3)4)63-53(75)48(33(7)8)82-58(80)49(34(9)10)83-57(79)47(32(5)6)65(13)14/h17-19,21-22,30-36,38-43,46-49,68-69H,20,23-29H2,1-16H3,(H2,59,70)(H,60,74)(H,61,73)(H,62,72)(H,63,75)(H,64,71)/t35-,36+,38-,39-,40-,41-,42+,43-,46-,47-,48+,49-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of kallikrein 4 after 10 to 15 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 1.45E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Kallikrein 4


Citation and Details
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 1.78E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Kallikrein 4


Citation and Details
More data for this
Ligand-Target Pair