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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50040566   
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-1 (KLK1)


(Homo sapiens (Human))
BDBM50396164
PNG
(CHEMBL2171751)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C42H60N8O9/c1-26(2)23-32(39(56)46-30(37(44)54)19-20-36(52)53)48-41(58)35-18-12-22-50(35)42(59)34(25-29-15-8-5-9-16-29)49-40(57)33(24-28-13-6-4-7-14-28)47-38(55)31(45-27(3)51)17-10-11-21-43/h4-9,13-16,26,30-35H,10-12,17-25,43H2,1-3H3,(H2,44,54)(H,45,51)(H,46,56)(H,47,55)(H,48,58)(H,49,57)(H,52,53)/t30-,31+,32-,33-,34-,35-/m0/s1
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8n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1 using Pro-Phe-Arg-MCA as substrate for 2 mins by spectrophotometric analysis


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-1 (KLK1)


(Homo sapiens (Human))
BDBM50396166
PNG
(CHEMBL2171749)
Show SMILES NCC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)CC1
Show InChI InChI=1S/C48H67N15O12/c49-26-30-14-12-29(13-15-30)24-38(60-45(69)37(23-28-7-2-1-3-8-28)59-42(66)32-9-4-5-10-33(32)50)46(70)61-39(27-64)47(71)57-35(11-6-20-56-48(52)53)44(68)58-36(18-19-41(51)65)43(67)55-22-21-54-34-17-16-31(62(72)73)25-40(34)63(74)75/h1-5,7-10,16-17,25,29-30,35-39,54,64H,6,11-15,18-24,26-27,49-50H2,(H2,51,65)(H,55,67)(H,57,71)(H,58,68)(H,59,66)(H,60,69)(H,61,70)(H4,52,53,56)/t29?,30?,35-,36-,37-,38-,39-/m0/s1
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50n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1


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
Prostate specific antigen


(Homo sapiens)
BDBM50298759
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O
Show InChI InChI=1S/C31H53BN6O10/c1-19(2)14-23(28(42)38-26(32(46)47)15-20(3)4)35-27(41)22(12-8-9-13-33)34-29(43)24(16-39)36-30(44)25(17-40)37-31(45)48-18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-26,39-40,46-47H,8-9,12-18,33H2,1-4H3,(H,34,43)(H,35,41)(H,36,44)(H,37,45)(H,38,42)/t22-,23-,24-,25-,26-/m0/s1
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65n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK3 using Mu-SRKSQQY-AMC as substrate by fluorometric analysis


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-1 (KLK1)


(Homo sapiens (Human))
BDBM50396165
PNG
(CHEMBL2171750)
Show SMILES NC1CCC(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CC1
Show InChI InChI=1S/C26H42N8O5/c27-18-10-8-17(9-11-18)13-20(32-22(36)14-16-5-2-1-3-6-16)24(38)34-21(15-35)25(39)33-19(23(28)37)7-4-12-31-26(29)30/h1-3,5-6,17-21,35H,4,7-15,27H2,(H2,28,37)(H,32,36)(H,33,39)(H,34,38)(H4,29,30,31)/t17?,18?,19-,20-,21-/m0/s1
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110n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1


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
Prostate specific antigen


(Homo sapiens)
BDBM50396162
PNG
(CHEMBL2171878)
Show SMILES Cc1c(cccc1[N+]([O-])=O)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H10N2O4/c1-9-10(6-4-8-13(9)17(19)20)14-16-12-7-3-2-5-11(12)15(18)21-14/h2-8H,1H3
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300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of KLK3


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
Prostate specific antigen


(Homo sapiens)
BDBM50396161
PNG
(CHEMBL2171879)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1C)-c1cccnc1
Show InChI InChI=1S/C17H16N4O3/c1-11-19-16(13-5-4-8-18-10-13)20-21(11)17(22)12-6-7-14(23-2)15(9-12)24-3/h4-10H,1-3H3
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500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of KLK3


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)
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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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