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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'pu' and Initial = 'sf'   
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


(Homo sapiens (Human))
BDBM50379838
PNG
(CHEMBL2011750)
Show SMILES NC(=N)c1ccc(OCc2ccc(COc3ccc(cc3I)C(N)=N)cc2)c(I)c1
Show InChI InChI=1S/C22H20I2N4O2/c23-17-9-15(21(25)26)5-7-19(17)29-11-13-1-2-14(4-3-13)12-30-20-8-6-16(22(27)28)10-18(20)24/h1-10H,11-12H2,(H3,25,26)(H3,27,28)
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31n/an/an/an/an/an/an/an/a



Sanofi Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 1


Bioorg Med Chem Lett 22: 2450-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.014
BindingDB Entry DOI: 10.7270/Q21G0N9N
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))
BDBM50379837
PNG
(CHEMBL2011749)
Show SMILES NC(=N)c1cc(Br)c(OCCCCCOc2c(Br)cc(cc2Br)C(N)=N)c(Br)c1
Show InChI InChI=1S/C19H20Br4N4O2/c20-12-6-10(18(24)25)7-13(21)16(12)28-4-2-1-3-5-29-17-14(22)8-11(19(26)27)9-15(17)23/h6-9H,1-5H2,(H3,24,25)(H3,26,27)
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810n/an/an/an/an/an/an/an/a



Sanofi Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 1


Bioorg Med Chem Lett 22: 2450-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.014
BindingDB Entry DOI: 10.7270/Q21G0N9N
More data for this
Ligand-Target Pair
Prostate-specific antigen


(Homo sapiens (Human))
BDBM50379839
PNG
(CHEMBL2011751)
Show SMILES Oc1ccc(C[C@H]2[C@H](N(C(=O)Oc3cccc(c3)C(=O)OCc3ccccc3)C2=O)C(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H27NO8/c35-26-16-14-22(15-17-26)18-28-29(32(38)41-21-24-10-5-2-6-11-24)34(30(28)36)33(39)42-27-13-7-12-25(19-27)31(37)40-20-23-8-3-1-4-9-23/h1-17,19,28-29,35H,18,20-21H2/t28-,29-/m0/s1
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n/an/a 226n/an/an/an/an/an/a



Sanofi Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 3


Bioorg Med Chem Lett 22: 2450-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.014
BindingDB Entry DOI: 10.7270/Q21G0N9N
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50092336
PNG
(3-{2-[(4-Aminomethyl-cyclohexanecarbonyl)-amino]-3...)
Show SMILES NCC1CC[C@@H](CC1)C(=O)NC(Cc1ccc(Oc2ncccn2)cc1)C(=O)Nc1cccc(c1)C(O)=O |wD:5.8,(-5.57,-7.73,;-4.24,-8.5,;-2.91,-7.73,;-2.91,-6.19,;-1.58,-5.42,;-.25,-6.19,;-.25,-7.73,;-1.58,-8.5,;1.08,-5.42,;1.1,-3.88,;2.41,-6.21,;3.74,-5.44,;3.76,-3.9,;4.53,-2.55,;3.74,-1.24,;4.49,.11,;6.05,.13,;6.8,1.46,;8.34,1.49,;9.11,.16,;10.65,.16,;11.42,1.51,;10.62,2.84,;9.08,2.82,;6.82,-1.2,;6.07,-2.55,;5.09,-6.21,;5.09,-7.75,;6.42,-5.44,;7.75,-6.21,;7.73,-7.75,;9.06,-8.52,;10.41,-7.77,;10.41,-6.21,;9.08,-5.44,;11.74,-5.44,;13.07,-6.21,;11.74,-3.9,)|
Show InChI InChI=1S/C28H31N5O5/c29-17-19-5-9-20(10-6-19)25(34)33-24(26(35)32-22-4-1-3-21(16-22)27(36)37)15-18-7-11-23(12-8-18)38-28-30-13-2-14-31-28/h1-4,7-8,11-14,16,19-20,24H,5-6,9-10,15,17,29H2,(H,32,35)(H,33,34)(H,36,37)/t19?,20-,24?
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n/an/a 710n/an/an/an/an/an/a



Sanofi Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein


Bioorg Med Chem Lett 22: 2450-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.014
BindingDB Entry DOI: 10.7270/Q21G0N9N
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50386418
PNG
(CHEMBL2047313)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc1ccccc1)[C@H]1CCN(Cc2ccc(s2)C(N)=N)C1=O |r|
Show InChI InChI=1S/C28H28N4O4S2/c1-36-22-9-7-20-8-11-24(16-21(20)15-22)38(34,35)32(17-19-5-3-2-4-6-19)25-13-14-31(28(25)33)18-23-10-12-26(37-23)27(29)30/h2-12,15-16,25H,13-14,17-18H2,1H3,(H3,29,30)/t25-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by ...


ACS Med Chem Lett 3: 159-164 (2012)


Article DOI: 10.1021/ml200291e
BindingDB Entry DOI: 10.7270/Q2FN177M
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50386416
PNG
(CHEMBL2047314)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc1ccsc1)[C@H]1CCN(Cc2csc(c2)C(N)=N)C1=O |r|
Show InChI InChI=1S/C26H26N4O4S3/c1-34-21-4-2-19-3-5-22(12-20(19)11-21)37(32,33)30(14-17-7-9-35-15-17)23-6-8-29(26(23)31)13-18-10-24(25(27)28)36-16-18/h2-5,7,9-12,15-16,23H,6,8,13-14H2,1H3,(H3,27,28)/t23-/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by ...


ACS Med Chem Lett 3: 159-164 (2012)


Article DOI: 10.1021/ml200291e
BindingDB Entry DOI: 10.7270/Q2FN177M
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50080493
PNG
(5-[(S)-3-(7-Methoxy-naphthalene-2-sulfonylamino)-2...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2ccc(s2)C(N)=N)C1=O
Show InChI InChI=1S/C21H22N4O4S2/c1-29-15-4-2-13-3-6-17(11-14(13)10-15)31(27,28)24-18-8-9-25(21(18)26)12-16-5-7-19(30-16)20(22)23/h2-7,10-11,18,24H,8-9,12H2,1H3,(H3,22,23)/t18-/m0/s1
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n/an/a 7.75E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by ...


ACS Med Chem Lett 3: 159-164 (2012)


Article DOI: 10.1021/ml200291e
BindingDB Entry DOI: 10.7270/Q2FN177M
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50386417
PNG
(CHEMBL2047315)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2ccc(s2)C(N)=N)C1=O |r|
Show InChI InChI=1S/C22H24N4O4S2/c1-25(19-9-10-26(22(19)27)13-17-6-8-20(31-17)21(23)24)32(28,29)18-7-4-14-3-5-16(30-2)11-15(14)12-18/h3-8,11-12,19H,9-10,13H2,1-2H3,(H3,23,24)/t19-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by ...


ACS Med Chem Lett 3: 159-164 (2012)


Article DOI: 10.1021/ml200291e
BindingDB Entry DOI: 10.7270/Q2FN177M
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM13279
PNG
(4-{[(3S)-3-[(7-methoxynaphthalene-2-)(methyl)sulfo...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]1CCN(Cc2csc(c2)C(N)=N)C1=O |r|
Show InChI InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)/t19-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by ...


ACS Med Chem Lett 3: 159-164 (2012)


Article DOI: 10.1021/ml200291e
BindingDB Entry DOI: 10.7270/Q2FN177M
More data for this
Ligand-Target Pair
Kallikrein-6


(Homo sapiens (Human))
BDBM50080492
PNG
(5-[(S)-3-(7-Methoxy-naphthalene-2-sulfonylamino)-2...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]1CCN(Cc2cc(cs2)C(N)=N)C1=O
Show InChI InChI=1S/C21H22N4O4S2/c1-29-16-4-2-13-3-5-18(10-14(13)8-16)31(27,28)24-19-6-7-25(21(19)26)11-17-9-15(12-30-17)20(22)23/h2-5,8-10,12,19,24H,6-7,11H2,1H3,(H3,22,23)/t19-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by ...


ACS Med Chem Lett 3: 159-164 (2012)


Article DOI: 10.1021/ml200291e
BindingDB Entry DOI: 10.7270/Q2FN177M
More data for this
Ligand-Target Pair