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Compile Data Set for Download or QSAR

Found 29 hits of ki data for polymerid = 5715   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM2580
PNG
(K252a | methyl (15R,16S,18S)-16-hydroxy-15-methyl-...)
Show SMILES COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1
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17n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human myosin light chain kinase


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

Checked by Author
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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20n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307668
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cnc(cn1)C1CC1)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307672
PNG
(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES Cc1cc2CN(C(=O)c2cc1-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307674
PNG
(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES COc1cc2CN(C(=O)c2cc1-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307654
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1ccc(nc1)C1CC1)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307649
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES Cc1ccncc1-c1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307686
PNG
(2-(6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4...)
Show SMILES CC1CCc2nnc(-c3cccc(n3)N3Cc4ccccc4C3=O)n12
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307609
PNG
(2-(6-(4-Cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES O=C1N(Cc2ccccc12)c1cccc(n1)-c1nncn1C1CC1
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<200n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216683
PNG
(1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane | ...)
Show SMILES Ic1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C15H17IN2O2S/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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300n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307636
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2cc(ccc12)-c1cc[nH]n1)c1cccc(n1)-c1nncn1C1CC1
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600n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307679
PNG
(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES O=C(N1CCCC1)c1cc2CN(C(=O)c2cc1-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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600n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307677
PNG
(US10150755, Compound 69)
Show SMILES O=C1N(Cc2cc(OC3CCCC3)c(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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600n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307676
PNG
(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES CC(C)Oc1cc2CN(C(=O)c2cc1-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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600n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307640
PNG
(N-(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyrid...)
Show SMILES CC(=O)Nc1ccc2C(=O)N(Cc2c1)c1cccc(n1)-c1nncn1C1CC1
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600n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307638
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES Cn1cnc(c1)-c1ccc2C(=O)N(Cc2c1)c1cccc(n1)-c1nncn1C1CC1
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600n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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1.70E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of MLCK


J Nat Prod 69: 14-7 (2006)

More data for this
Ligand-Target Pair
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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PubMed
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
More data for this
Ligand-Target Pair
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



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307615
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C(N1CCOCC1)c1ccc2C(=O)N(Cc2c1)c1cccc(n1)-c1nncn1C1CC1
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5.50E+3n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307682
PNG
(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES CN(C)C(=O)c1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C1CC1
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5.50E+3n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307671
PNG
(2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-...)
Show SMILES Fc1cc2CN(C(=O)c2cc1-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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5.50E+3n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307673
PNG
(5-chloro-2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl...)
Show SMILES Clc1cc2CN(C(=O)c2cc1-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
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5.50E+3n/an/an/an/an/an/an/an/a



Saarland University





J Enzyme Inhib Med Chem 19: 17-32 (2004)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50375645
PNG
(CHEMBL219301)
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
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12
Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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1.01E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity at MLCK


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

Checked by Author
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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2.83E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity at MLCK


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

Checked by Author
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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PubMed
1.10E+5n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)

More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216680
PNG
(1-(2-(isoquinoline-5-sulfonamido)ethyl)guanidine |...)
Show SMILES NC(N)=NCCNS(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)
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1.50E+5n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity at MLCK


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

Checked by Author
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