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PubMed code 22386244

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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))
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
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(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
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
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
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%