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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 53 entry = 50038381   
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
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216681
PNG
(1-(5-chloronaphthalen-1-ylsulfonyl)-1,4-diazepane ...)
Show SMILES Clc1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
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3.80E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of myosin light chain kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50375645
PNG
(CHEMBL219301 | US11542290, Compound A-3)
Show SMILES NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C12H13ClN2O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14/h1-6,15H,7-8,14H2
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7.40E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of myosin light chain kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of myosin light chain kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50375647
PNG
(CHEMBL541401)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc3cc4CC(CN)CCn4c3c2)c2ccccc12 |t:4|
Show InChI InChI=1S/C26H24N4O2/c1-29-14-20(19-4-2-3-5-21(19)29)24-23(25(31)28-26(24)32)17-7-6-16-11-18-10-15(13-27)8-9-30(18)22(16)12-17/h2-7,11-12,14-15H,8-10,13,27H2,1H3,(H,28,31,32)
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of myosin light chain kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50375658
PNG
(CHEMBL537897)
Show SMILES COCc1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1COC |(-1.31,-4.95,;-1.3,-3.75,;-0,-3,;,-1.5,;-1.3,-.75,;-1.3,.75,;-2.34,1.35,;,1.5,;,2.7,;1.3,.75,;2.34,1.35,;1.3,-.75,;2.6,-1.5,;3.9,-.75,;3.9,.45,;5.2,-1.5,;6.24,-.91,;5.19,-3,;6.23,-3.61,;3.89,-3.75,;2.6,-3,;1.3,-3.75,;1.3,-5.25,;.26,-5.85,)|
Show InChI InChI=1S/C16H18O8/c1-23-5-7-3-9(17)13(19)15(21)11(7)12-8(6-24-2)4-10(18)14(20)16(12)22/h3-4,17-22H,5-6H2,1-2H3
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Article
PubMed
n/an/a 1.78E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of myosin light chain kinase


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair