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Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'slomczynska' and Initial = 'u'   
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


(Gallus gallus (chicken))
BDBM50074653
PNG
(CHEMBL385812 | R-K-K-Y-(Ach)-Y-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:64.72,20.27,5.5,82.85,wD:52.63,31.40,73.81,9.16,(30.96,-1.28,;30.96,-2.82,;29.63,-3.59,;29.63,-5.13,;28.29,-5.9,;28.29,-7.44,;26.96,-8.21,;25.62,-7.44,;25.62,-5.9,;24.29,-8.21,;24.29,-9.75,;25.62,-10.52,;25.62,-12.06,;26.96,-12.83,;26.96,-14.37,;28.29,-15.14,;25.62,-15.14,;22.96,-7.44,;21.63,-8.21,;21.63,-9.75,;20.28,-7.44,;20.28,-5.9,;21.63,-5.13,;21.63,-3.59,;22.96,-2.82,;22.96,-1.28,;21.63,-.51,;24.29,-.51,;18.93,-8.21,;17.62,-7.44,;17.62,-5.9,;16.29,-8.21,;16.29,-9.75,;17.06,-11.08,;16.26,-12.4,;17.03,-13.73,;18.56,-13.73,;19.32,-15.07,;19.33,-12.4,;18.57,-11.08,;14.96,-7.44,;13.63,-8.21,;13.63,-9.75,;12.3,-7.45,;11.53,-8.78,;10.01,-8.78,;9.22,-7.45,;9.99,-6.12,;11.53,-6.11,;7.89,-8.22,;6.56,-7.45,;6.56,-5.91,;5.23,-8.22,;5.23,-9.76,;6.56,-10.53,;7.89,-9.76,;9.22,-10.53,;9.22,-12.07,;10.55,-12.84,;7.89,-12.84,;6.56,-12.07,;3.9,-7.45,;2.57,-8.22,;2.57,-9.76,;1.24,-7.45,;1.24,-5.91,;2.57,-5.14,;2.57,-3.6,;3.9,-2.83,;3.9,-1.29,;-.11,-8.22,;-1.44,-7.45,;-1.44,-5.91,;-2.78,-8.22,;-2.78,-9.76,;-1.44,-10.53,;-1.44,-12.07,;-.11,-12.84,;-.11,-14.38,;-4.11,-7.45,;-5.44,-8.22,;-5.44,-9.76,;-6.77,-7.45,;-8.11,-8.22,;-6.77,-5.91,;-5.44,-5.14,;-5.44,-3.6,;-4.11,-2.83,;-4.11,-1.29,;-5.44,-.52,;-2.78,-.52,;29.63,-8.21,;30.96,-7.44,;29.63,-9.75,)|
Show InChI InChI=1S/C61H104N22O11/c62-28-4-1-11-43(50(66)86)77-53(89)46(14-8-32-74-60(69)70)80-55(91)47(15-9-33-75-61(71)72)81-58(94)49(35-37-18-26-41(85)27-19-37)82-51(87)38-20-22-39(23-21-38)76-57(93)48(34-36-16-24-40(84)25-17-36)83-56(92)45(13-3-6-30-64)79-54(90)44(12-2-5-29-63)78-52(88)42(65)10-7-31-73-59(67)68/h16-19,24-27,38-39,42-49,84-85H,1-15,20-23,28-35,62-65H2,(H2,66,86)(H,76,93)(H,77,89)(H,78,88)(H,79,90)(H,80,91)(H,81,94)(H,82,87)(H,83,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t38?,39?,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074638
PNG
(CHEMBL443574 | R-K-K-Y-K-Y-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C60H105N23O11/c61-27-5-1-13-41(49(66)86)76-51(88)45(17-10-32-74-59(69)70)79-53(90)46(18-11-33-75-60(71)72)81-57(94)48(35-37-21-25-39(85)26-22-37)83-55(92)44(16-4-8-30-64)80-56(93)47(34-36-19-23-38(84)24-20-36)82-54(91)43(15-3-7-29-63)78-52(89)42(14-2-6-28-62)77-50(87)40(65)12-9-31-73-58(67)68/h19-26,40-48,84-85H,1-18,27-35,61-65H2,(H2,66,86)(H,76,88)(H,77,87)(H,78,89)(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,83,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074648
PNG
(CHEMBL268790 | R-K-K-Y-(Ach)-(Ach)-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(CC1)NC(=O)C1CCC(CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:61.69,20.27,5.5,79.82,wD:70.78,49.60,9.16,(33.23,-1.96,;33.23,-3.49,;31.89,-4.25,;31.89,-5.77,;30.55,-6.54,;30.55,-8.06,;29.19,-8.82,;27.85,-8.06,;27.85,-6.54,;26.49,-8.82,;26.49,-10.35,;27.85,-11.1,;27.85,-12.63,;29.19,-13.4,;29.19,-14.93,;30.55,-15.68,;27.85,-15.68,;25.15,-8.06,;23.79,-8.82,;23.79,-10.35,;22.46,-8.06,;22.46,-6.54,;23.79,-5.77,;23.79,-4.25,;25.15,-3.49,;25.15,-1.96,;23.79,-1.19,;26.49,-1.19,;21.1,-8.82,;19.74,-8.06,;19.74,-6.54,;18.24,-8.46,;17.42,-9.74,;15.87,-9.67,;15.14,-8.31,;15.99,-7.03,;17.54,-7.1,;13.81,-7.56,;12.46,-8.31,;12.46,-9.84,;11.12,-7.56,;10.28,-8.85,;8.73,-8.77,;8,-7.43,;8.84,-6.13,;10.4,-6.21,;6.67,-8.19,;5.31,-7.43,;5.31,-5.91,;3.97,-8.19,;3.97,-9.72,;5.31,-10.49,;6.67,-9.72,;8,-10.47,;8,-12.01,;9.36,-12.77,;6.66,-12.77,;5.31,-12.01,;2.62,-7.43,;1.26,-8.19,;1.26,-9.72,;-.09,-7.43,;-.09,-5.91,;1.26,-5.14,;1.26,-3.62,;2.62,-2.86,;2.62,-1.34,;-1.43,-8.19,;-2.78,-7.43,;-2.78,-5.91,;-4.13,-8.19,;-4.13,-9.72,;-2.78,-10.49,;-2.78,-12.01,;-1.43,-12.77,;-1.43,-14.3,;-5.47,-7.43,;-6.85,-8.19,;-6.85,-9.72,;-8.18,-7.43,;-9.53,-8.19,;-8.18,-5.91,;-6.85,-5.14,;-6.85,-3.62,;-5.47,-2.86,;-5.47,-1.34,;-6.85,-.57,;-4.13,-.57,;31.89,-8.82,;33.23,-8.06,;31.89,-10.35,)|
Show InChI InChI=1S/C59H106N22O10/c60-28-4-1-11-42(48(64)83)76-52(87)46(15-9-33-73-59(69)70)80-54(89)45(14-8-32-72-58(67)68)77-50(85)37-20-22-38(23-21-37)74-49(84)36-18-24-39(25-19-36)75-56(91)47(34-35-16-26-40(82)27-17-35)81-55(90)44(13-3-6-30-62)79-53(88)43(12-2-5-29-61)78-51(86)41(63)10-7-31-71-57(65)66/h16-17,26-27,36-39,41-47,82H,1-15,18-25,28-34,60-63H2,(H2,64,83)(H,74,84)(H,75,91)(H,76,87)(H,77,85)(H,78,86)(H,79,88)(H,80,89)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,38?,39?,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074635
PNG
(CHEMBL425624 | R-K-K-Y-K-P-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C56H103N23O10/c57-25-5-1-14-37(45(62)81)72-47(83)40(18-10-30-70-55(65)66)75-49(85)41(19-11-31-71-56(67)68)76-52(88)44-20-12-32-79(44)53(89)42(17-4-8-28-60)77-51(87)43(33-34-21-23-35(80)24-22-34)78-50(86)39(16-3-7-27-59)74-48(84)38(15-2-6-26-58)73-46(82)36(61)13-9-29-69-54(63)64/h21-24,36-44,80H,1-20,25-33,57-61H2,(H2,62,81)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,76,88)(H,77,87)(H,78,86)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074644
PNG
(CHEMBL409544 | R-K-K-Y-K-F-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C60H105N23O10/c61-28-8-4-18-41(49(66)85)76-51(87)45(22-13-33-74-59(69)70)79-53(89)46(23-14-34-75-60(71)72)81-56(92)47(35-37-15-2-1-3-16-37)82-55(91)44(21-7-11-31-64)80-57(93)48(36-38-24-26-39(84)27-25-38)83-54(90)43(20-6-10-30-63)78-52(88)42(19-5-9-29-62)77-50(86)40(65)17-12-32-73-58(67)68/h1-3,15-16,24-27,40-48,84H,4-14,17-23,28-36,61-65H2,(H2,66,85)(H,76,87)(H,77,86)(H,78,88)(H,79,89)(H,80,93)(H,81,92)(H,82,91)(H,83,90)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074657
PNG
(CHEMBL267348 | R-K-K-Y-K-S-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C54H101N23O11/c55-23-5-1-13-35(43(60)80)70-45(82)39(17-10-28-68-53(63)64)73-47(84)40(18-11-29-69-54(65)66)75-51(88)42(31-78)77-49(86)38(16-4-8-26-58)74-50(87)41(30-32-19-21-33(79)22-20-32)76-48(85)37(15-3-7-25-57)72-46(83)36(14-2-6-24-56)71-44(81)34(59)12-9-27-67-52(61)62/h19-22,34-42,78-79H,1-18,23-31,55-59H2,(H2,60,80)(H,70,82)(H,71,81)(H,72,83)(H,73,84)(H,74,87)(H,75,88)(H,76,85)(H,77,86)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074637
PNG
(CHEMBL265891 | R-K-K-Y-K-M-R-R-K-NH2)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C56H105N23O10S/c1-90-32-24-43(52(88)76-42(19-12-31-71-56(67)68)50(86)75-41(18-11-30-70-55(65)66)47(83)72-37(45(62)81)14-2-6-25-57)78-49(85)39(16-4-8-27-59)77-53(89)44(33-34-20-22-35(80)23-21-34)79-51(87)40(17-5-9-28-60)74-48(84)38(15-3-7-26-58)73-46(82)36(61)13-10-29-69-54(63)64/h20-23,36-44,80H,2-19,24-33,57-61H2,1H3,(H2,62,81)(H,72,83)(H,73,82)(H,74,84)(H,75,86)(H,76,88)(H,77,89)(H,78,85)(H,79,87)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074642
PNG
(CHEMBL262895 | R-K-K-Y-K-I-R-R-K-NH2)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C57H107N23O10/c1-3-34(2)45(54(90)78-43(21-14-32-72-57(68)69)50(86)76-42(20-13-31-71-56(66)67)48(84)73-38(46(63)82)16-4-8-26-58)80-52(88)41(19-7-11-29-61)77-53(89)44(33-35-22-24-36(81)25-23-35)79-51(87)40(18-6-10-28-60)75-49(85)39(17-5-9-27-59)74-47(83)37(62)15-12-30-70-55(64)65/h22-25,34,37-45,81H,3-21,26-33,58-62H2,1-2H3,(H2,63,82)(H,73,84)(H,74,83)(H,75,85)(H,76,86)(H,77,89)(H,78,90)(H,79,87)(H,80,88)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t34-,37+,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074639
PNG
(CHEMBL404932 | R-K-K-Y-K-W-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C62H106N24O10/c63-27-7-3-17-43(51(68)88)79-53(90)47(21-12-32-76-61(71)72)82-55(92)48(22-13-33-77-62(73)74)84-59(96)50(35-38-36-78-42-16-2-1-14-40(38)42)86-57(94)46(20-6-10-30-66)83-58(95)49(34-37-23-25-39(87)26-24-37)85-56(93)45(19-5-9-29-65)81-54(91)44(18-4-8-28-64)80-52(89)41(67)15-11-31-75-60(69)70/h1-2,14,16,23-26,36,41,43-50,78,87H,3-13,15,17-22,27-35,63-67H2,(H2,68,88)(H,79,90)(H,80,89)(H,81,91)(H,82,92)(H,83,95)(H,84,96)(H,85,93)(H,86,94)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074652
PNG
(CHEMBL216528 | R-K-K-Y-K-K-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C57H108N24O10/c58-26-6-1-15-38(46(64)83)74-48(85)43(20-12-32-72-56(67)68)78-52(89)44(21-13-33-73-57(69)70)79-50(87)40(17-3-8-28-60)76-51(88)41(18-4-9-29-61)80-54(91)45(34-35-22-24-36(82)25-23-35)81-53(90)42(19-5-10-30-62)77-49(86)39(16-2-7-27-59)75-47(84)37(63)14-11-31-71-55(65)66/h22-25,37-45,82H,1-21,26-34,58-63H2,(H2,64,83)(H,74,85)(H,75,84)(H,76,88)(H,77,86)(H,78,89)(H,79,87)(H,80,91)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074646
PNG
(CHEMBL415435 | R-K-K-Y-K-(Ach)-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:61.68,20.27,40.46,5.5,79.81,wD:49.59,70.77,9.16,(31.03,-1.52,;31.03,-3.06,;29.7,-3.83,;29.7,-5.37,;28.37,-6.14,;28.37,-7.68,;27.04,-8.45,;25.7,-7.68,;25.7,-6.14,;24.37,-8.45,;24.37,-9.99,;25.7,-10.76,;25.7,-12.3,;27.04,-13.07,;27.04,-14.61,;28.37,-15.38,;25.7,-15.38,;23.03,-7.68,;21.7,-8.45,;21.7,-9.99,;20.37,-7.68,;20.37,-6.14,;21.7,-5.37,;21.7,-3.83,;23.03,-3.06,;23.03,-1.52,;21.7,-.75,;24.37,-.75,;19.04,-8.45,;17.71,-7.68,;17.71,-6.14,;16.22,-8.08,;15.4,-9.39,;13.86,-9.32,;13.16,-7.96,;13.98,-6.66,;15.52,-6.73,;11.83,-7.19,;10.48,-7.96,;10.48,-9.5,;9.15,-7.19,;9.15,-5.65,;10.48,-4.88,;10.48,-3.34,;11.83,-2.57,;11.83,-1.03,;7.82,-7.96,;6.49,-7.19,;6.49,-5.65,;5.16,-7.96,;5.16,-9.5,;6.49,-10.27,;6.49,-11.81,;7.82,-12.58,;9.15,-11.81,;10.48,-12.58,;9.15,-10.25,;7.82,-9.5,;3.83,-7.19,;2.48,-7.96,;2.48,-9.5,;1.15,-7.19,;1.15,-5.65,;2.48,-4.88,;2.48,-3.34,;3.83,-2.57,;3.83,-1.03,;-.19,-7.96,;-1.52,-7.19,;-1.52,-5.65,;-2.85,-7.96,;-2.85,-9.5,;-1.52,-10.27,;-1.52,-11.81,;-.19,-12.58,;-.19,-14.12,;-4.18,-7.19,;-5.52,-7.96,;-5.52,-9.5,;-6.85,-7.19,;-8.21,-7.96,;-6.85,-5.65,;-5.52,-4.88,;-5.52,-3.34,;-4.18,-2.57,;-4.18,-1.03,;-5.52,-.26,;-2.85,-.26,;29.7,-8.45,;31.03,-7.68,;29.7,-9.99,)|
Show InChI InChI=1S/C58H107N23O10/c59-27-5-1-13-40(47(64)83)75-51(87)45(18-11-33-73-58(69)70)79-53(89)44(17-10-32-72-57(67)68)76-48(84)36-21-23-37(24-22-36)74-50(86)41(14-2-6-28-60)80-55(91)46(34-35-19-25-38(82)26-20-35)81-54(90)43(16-4-8-30-62)78-52(88)42(15-3-7-29-61)77-49(85)39(63)12-9-31-71-56(65)66/h19-20,25-26,36-37,39-46,82H,1-18,21-24,27-34,59-63H2,(H2,64,83)(H,74,86)(H,75,87)(H,76,84)(H,77,85)(H,78,88)(H,79,89)(H,80,91)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074649
PNG
(CHEMBL262286 | R-K-K-Y-K-N-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C55H102N24O11/c56-23-5-1-13-35(44(62)82)72-46(84)39(17-10-28-70-54(65)66)75-48(86)40(18-11-29-71-55(67)68)77-52(90)42(31-43(61)81)79-50(88)38(16-4-8-26-59)76-51(89)41(30-32-19-21-33(80)22-20-32)78-49(87)37(15-3-7-25-58)74-47(85)36(14-2-6-24-57)73-45(83)34(60)12-9-27-69-53(63)64/h19-22,34-42,80H,1-18,23-31,56-60H2,(H2,61,81)(H2,62,82)(H,72,84)(H,73,83)(H,74,85)(H,75,86)(H,76,89)(H,77,90)(H,78,87)(H,79,88)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074645
PNG
(CHEMBL265875 | R-K-K-Y-K-H-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C57H103N25O10/c58-23-5-1-13-38(46(63)84)75-48(86)42(17-10-28-72-56(66)67)78-50(88)43(18-11-29-73-57(68)69)80-54(92)45(31-35-32-70-33-74-35)82-52(90)41(16-4-8-26-61)79-53(91)44(30-34-19-21-36(83)22-20-34)81-51(89)40(15-3-7-25-60)77-49(87)39(14-2-6-24-59)76-47(85)37(62)12-9-27-71-55(64)65/h19-22,32-33,37-45,83H,1-18,23-31,58-62H2,(H2,63,84)(H,70,74)(H,75,86)(H,76,85)(H,77,87)(H,78,88)(H,79,91)(H,80,92)(H,81,89)(H,82,90)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074655
PNG
(CHEMBL264533 | R-K-K-Y-K-Q-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C56H104N24O11/c57-25-5-1-13-36(45(63)83)73-47(85)40(17-10-30-71-55(66)67)76-50(88)41(18-11-31-72-56(68)69)77-52(90)42(23-24-44(62)82)79-49(87)38(15-3-7-27-59)78-53(91)43(32-33-19-21-34(81)22-20-33)80-51(89)39(16-4-8-28-60)75-48(86)37(14-2-6-26-58)74-46(84)35(61)12-9-29-70-54(64)65/h19-22,35-43,81H,1-18,23-32,57-61H2,(H2,62,82)(H2,63,83)(H,73,85)(H,74,84)(H,75,86)(H,76,88)(H,77,90)(H,78,91)(H,79,87)(H,80,89)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074651
PNG
(CHEMBL262494 | R-K-K-Y-K-G-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C53H99N23O10/c54-23-5-1-13-35(43(59)79)71-47(83)40(18-11-29-68-53(64)65)75-46(82)37(17-10-28-67-52(62)63)70-42(78)31-69-45(81)36(14-2-6-24-55)73-50(86)41(30-32-19-21-33(77)22-20-32)76-49(85)39(16-4-8-26-57)74-48(84)38(15-3-7-25-56)72-44(80)34(58)12-9-27-66-51(60)61/h19-22,34-41,77H,1-18,23-31,54-58H2,(H2,59,79)(H,69,81)(H,70,78)(H,71,83)(H,72,80)(H,73,86)(H,74,84)(H,75,82)(H,76,85)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074636
PNG
(CHEMBL386668 | R-K-K-Y-K-L-R-R-K-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C57H107N23O10/c1-34(2)32-44(53(89)78-43(20-13-31-72-57(68)69)50(86)76-42(19-12-30-71-56(66)67)48(84)73-38(46(63)82)15-3-7-25-58)79-51(87)41(18-6-10-28-61)77-54(90)45(33-35-21-23-36(81)24-22-35)80-52(88)40(17-5-9-27-60)75-49(85)39(16-4-8-26-59)74-47(83)37(62)14-11-29-70-55(64)65/h21-24,34,37-45,81H,3-20,25-33,58-62H2,1-2H3,(H2,63,82)(H,73,84)(H,74,83)(H,75,85)(H,76,86)(H,77,90)(H,78,89)(H,79,87)(H,80,88)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074650
PNG
(CHEMBL412772 | R-K-K-Y-K-V-R-R-K-NH2)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C56H105N23O10/c1-33(2)44(53(89)77-42(20-13-31-71-56(67)68)49(85)75-41(19-12-30-70-55(65)66)47(83)72-37(45(62)81)15-3-7-25-57)79-51(87)40(18-6-10-28-60)76-52(88)43(32-34-21-23-35(80)24-22-34)78-50(86)39(17-5-9-27-59)74-48(84)38(16-4-8-26-58)73-46(82)36(61)14-11-29-69-54(63)64/h21-24,33,36-44,80H,3-20,25-32,57-61H2,1-2H3,(H2,62,81)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,76,88)(H,77,89)(H,78,86)(H,79,87)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074643
PNG
(CHEMBL264293 | R-K-K-Y-K-A-R-R-K-NH2)
Show SMILES C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C54H101N23O10/c1-32(44(80)72-40(18-11-29-68-53(63)64)49(85)75-41(19-12-30-69-54(65)66)47(83)71-36(43(60)79)14-2-6-24-55)70-46(82)37(15-3-7-25-56)76-51(87)42(31-33-20-22-34(78)23-21-33)77-50(86)39(17-5-9-27-58)74-48(84)38(16-4-8-26-57)73-45(81)35(59)13-10-28-67-52(61)62/h20-23,32,35-42,78H,2-19,24-31,55-59H2,1H3,(H2,60,79)(H,70,82)(H,71,83)(H,72,80)(H,73,81)(H,74,84)(H,75,85)(H,76,87)(H,77,86)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t32-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074654
PNG
(CHEMBL405953 | R-K-K-Y-K-D-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C55H101N23O12/c56-23-5-1-13-35(44(61)82)71-46(84)39(17-10-28-69-54(64)65)74-48(86)40(18-11-29-70-55(66)67)76-52(90)42(31-43(80)81)78-50(88)38(16-4-8-26-59)75-51(89)41(30-32-19-21-33(79)22-20-32)77-49(87)37(15-3-7-25-58)73-47(85)36(14-2-6-24-57)72-45(83)34(60)12-9-27-68-53(62)63/h19-22,34-42,79H,1-18,23-31,56-60H2,(H2,61,82)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,80,81)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50369485
PNG
(CHEMBL1791266)
Show SMILES [#6]-[#6@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C55H103N23O11/c1-32(79)43(52(89)76-41(19-12-30-70-55(66)67)48(85)74-40(18-11-29-69-54(64)65)46(83)71-36(44(61)81)14-2-6-24-56)78-50(87)39(17-5-9-27-59)75-51(88)42(31-33-20-22-34(80)23-21-33)77-49(86)38(16-4-8-26-58)73-47(84)37(15-3-7-25-57)72-45(82)35(60)13-10-28-68-53(62)63/h20-23,32,35-43,79-80H,2-19,24-31,56-60H2,1H3,(H2,61,81)(H,71,83)(H,72,82)(H,73,84)(H,74,85)(H,75,88)(H,76,89)(H,77,86)(H,78,87)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074641
PNG
(CHEMBL269727 | R-K-K-Y-K-E-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C56H103N23O12/c57-25-5-1-13-36(45(62)83)72-47(85)40(17-10-30-70-55(65)66)75-50(88)41(18-11-31-71-56(67)68)76-52(90)42(23-24-44(81)82)78-49(87)38(15-3-7-27-59)77-53(91)43(32-33-19-21-34(80)22-20-33)79-51(89)39(16-4-8-28-60)74-48(86)37(14-2-6-26-58)73-46(84)35(61)12-9-29-69-54(63)64/h19-22,35-43,80H,1-18,23-32,57-61H2,(H2,62,83)(H,72,85)(H,73,84)(H,74,86)(H,75,88)(H,76,90)(H,77,91)(H,78,87)(H,79,89)(H,81,82)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 870n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074656
PNG
(CHEMBL411670 | R-K-K-(Ach)-K-Y-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:61.68,43.49,20.27,5.5,79.81,wD:31.40,70.77,9.16,(30.71,-1.45,;30.71,-2.99,;29.38,-3.76,;29.38,-5.3,;28.05,-6.07,;28.05,-7.59,;26.72,-8.38,;25.39,-7.59,;25.39,-6.07,;24.06,-8.38,;24.06,-9.92,;25.39,-10.69,;25.39,-12.23,;26.72,-13,;26.72,-14.54,;28.05,-15.31,;25.39,-15.31,;22.71,-7.59,;21.38,-8.38,;21.38,-9.92,;20.05,-7.59,;20.05,-6.07,;21.38,-5.3,;21.38,-3.76,;22.71,-2.99,;22.71,-1.45,;21.38,-.68,;24.06,-.68,;18.72,-8.38,;17.38,-7.59,;17.38,-6.07,;16.05,-8.38,;16.05,-9.92,;17.13,-11,;18.6,-10.6,;19.7,-11.67,;19.3,-13.18,;20.39,-14.26,;17.81,-13.56,;16.73,-12.48,;14.71,-7.59,;13.38,-8.38,;13.38,-9.92,;12.05,-7.59,;12.05,-6.07,;13.38,-5.3,;13.38,-3.76,;14.71,-2.99,;14.71,-1.45,;10.72,-8.38,;9.39,-7.59,;9.39,-6.07,;7.89,-8.01,;7.12,-6.68,;5.58,-6.68,;4.83,-8.03,;5.61,-9.36,;7.15,-9.34,;3.5,-7.26,;2.15,-8.03,;2.15,-9.57,;.82,-7.26,;.82,-5.72,;2.15,-4.95,;2.15,-3.41,;3.5,-2.64,;3.5,-1.1,;-.51,-8.03,;-1.84,-7.26,;-1.84,-5.72,;-3.17,-8.03,;-3.17,-9.57,;-1.84,-10.34,;-1.84,-11.88,;-.51,-12.65,;-.51,-14.19,;-4.5,-7.26,;-5.85,-8.03,;-5.85,-9.57,;-7.18,-7.26,;-8.51,-8.03,;-7.18,-5.72,;-5.85,-4.95,;-5.85,-3.41,;-4.5,-2.64,;-4.5,-1.1,;-5.85,-.33,;-3.17,-.33,;29.38,-8.38,;30.71,-7.59,;29.38,-9.92,)|
Show InChI InChI=1S/C58H107N23O10/c59-27-5-1-13-40(47(64)83)75-51(87)44(17-10-32-72-57(67)68)79-53(89)45(18-11-33-73-58(69)70)80-55(91)46(34-35-19-25-38(82)26-20-35)81-54(90)42(15-3-7-29-61)76-48(84)36-21-23-37(24-22-36)74-50(86)41(14-2-6-28-60)78-52(88)43(16-4-8-30-62)77-49(85)39(63)12-9-31-71-56(65)66/h19-20,25-26,36-37,39-46,82H,1-18,21-24,27-34,59-63H2,(H2,64,83)(H,74,86)(H,75,87)(H,76,84)(H,77,85)(H,78,88)(H,79,89)(H,80,91)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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n/an/a 1.04E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074634
PNG
(CHEMBL264267 | R-K-K-(Ach)-(Ach)-Y-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(CC1)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:31.40,61.69,9.16,79.82,wD:70.78,20.27,5.5,(31.94,-11.67,;31.94,-10.13,;30.61,-9.36,;30.61,-7.82,;29.27,-7.05,;29.27,-5.51,;27.94,-4.74,;26.61,-5.51,;26.61,-7.05,;25.28,-4.74,;25.28,-3.2,;26.61,-2.43,;26.61,-.89,;27.94,-.12,;27.94,1.42,;29.27,2.19,;26.61,2.19,;23.94,-5.51,;22.61,-4.74,;22.61,-3.2,;21.26,-5.51,;21.26,-7.05,;22.61,-7.82,;22.61,-9.36,;23.94,-10.13,;23.94,-11.67,;22.61,-12.44,;25.28,-12.44,;19.93,-4.74,;18.6,-5.51,;18.6,-7.05,;17.27,-4.74,;17.27,-3.2,;18.36,-2.1,;17.95,-.61,;19.02,.48,;20.52,.09,;21.61,1.19,;20.93,-1.38,;19.84,-2.48,;15.94,-5.51,;14.61,-4.74,;14.61,-3.2,;13.14,-5.14,;12.3,-6.44,;10.76,-6.37,;10.06,-5,;10.88,-3.69,;12.42,-3.78,;8.73,-4.23,;7.4,-5,;7.4,-6.54,;6.07,-4.23,;5.25,-5.53,;3.72,-5.47,;2.99,-4.11,;3.83,-2.8,;5.35,-2.88,;1.66,-4.88,;.33,-5.65,;.33,-7.19,;-1,-4.88,;-1,-3.34,;.33,-2.57,;.33,-1.03,;1.66,-.26,;1.66,1.28,;-2.33,-5.65,;-3.68,-4.88,;-3.68,-3.34,;-5.01,-5.65,;-5.01,-7.19,;-3.68,-7.94,;-3.68,-9.5,;-2.33,-10.27,;-2.33,-11.81,;-6.34,-4.88,;-7.67,-5.65,;-7.67,-7.19,;-9,-4.88,;-10.33,-5.65,;-9,-3.34,;-7.67,-2.57,;-7.67,-1.03,;-6.34,-.26,;-6.34,1.28,;-7.67,2.05,;-5.01,2.05,;30.61,-4.74,;31.94,-5.51,;30.61,-3.2,)|
Show InChI InChI=1S/C59H106N22O10/c60-28-4-1-11-42(48(64)83)76-53(88)45(14-8-32-72-58(67)68)79-55(90)46(15-9-33-73-59(69)70)80-56(91)47(34-35-16-26-40(82)27-17-35)81-50(85)37-20-22-38(23-21-37)74-49(84)36-18-24-39(25-19-36)75-52(87)43(12-2-5-29-61)78-54(89)44(13-3-6-30-62)77-51(86)41(63)10-7-31-71-57(65)66/h16-17,26-27,36-39,41-47,82H,1-15,18-25,28-34,60-63H2,(H2,64,83)(H,74,84)(H,75,87)(H,76,88)(H,77,86)(H,78,89)(H,79,90)(H,80,91)(H,81,85)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,38?,39?,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/a 2.97E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161779
PNG
((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O
Show InChI InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
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n/an/a 3.40E+3n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36702
PNG
(Dansyltyrosine deriviative 20B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C31H28N2O7S2/c1-33(2)29-11-5-10-27-26(29)9-6-12-30(27)42(38,39)40-24-16-13-21(14-17-24)19-28(31(34)35)32-41(36,37)25-18-15-22-7-3-4-8-23(22)20-25/h3-18,20,28,32H,19H2,1-2H3,(H,34,35)/t28-/m0/s1
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n/an/a 4.70E+3n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36710
PNG
(Dansyltyrosine deriviative 29B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cccnc23)C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H27N3O7S2/c1-33(2)26-11-4-10-24-23(26)9-5-12-27(24)42(38,39)40-22-16-14-20(15-17-22)19-25(30(34)35)32-41(36,37)28-13-3-7-21-8-6-18-31-29(21)28/h3-18,25,32H,19H2,1-2H3,(H,34,35)/t25-/m0/s1
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n/an/a 7.00E+3n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36687
PNG
(Dansyltyrosine deriviative 4B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(s2)-c2ccon2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H25N3O8S3/c1-31(2)24-7-3-6-21-20(24)5-4-8-26(21)42(36,37)39-19-11-9-18(10-12-19)17-23(28(32)33)30-41(34,35)27-14-13-25(40-27)22-15-16-38-29-22/h3-16,23,30H,17H2,1-2H3,(H,32,33)/t23-/m0/s1
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n/an/a 8.80E+3n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36701
PNG
(Dansyl derivative, 3L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H25N3O9S2/c1-29(2)25-7-3-6-23-22(25)5-4-8-26(23)41(37,38)39-20-13-9-18(10-14-20)17-24(27(31)32)28-40(35,36)21-15-11-19(12-16-21)30(33)34/h3-16,24,28H,17H2,1-2H3,(H,31,32)/t24-/m0/s1
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n/an/a 1.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36705
PNG
(Dansyltyrosine deriviative 24B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2cccc3nsnc23)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H24N4O6S2/c1-32(2)24-10-4-7-20-19(24)6-5-11-25(20)40(36,37)38-18-14-12-17(13-15-18)16-23(28(34)35)29-27(33)21-8-3-9-22-26(21)31-39-30-22/h3-15,23H,16H2,1-2H3,(H,29,33)(H,34,35)/t23-/m0/s1
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n/an/a 1.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36709
PNG
(Dansyltyrosine deriviative 28B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(O)=O)cc1 |r|
Show InChI InChI=1S/C31H28N2O7S2/c1-33(2)28-13-6-12-26-25(28)11-7-15-30(26)42(38,39)40-23-18-16-21(17-19-23)20-27(31(34)35)32-41(36,37)29-14-5-9-22-8-3-4-10-24(22)29/h3-19,27,32H,20H2,1-2H3,(H,34,35)/t27-/m0/s1
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n/an/a 1.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36711
PNG
(Dansyltyrosine deriviative 30B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3c(Cl)cccc23)C(O)=O)cc1 |r|
Show InChI InChI=1S/C31H27ClN2O7S2/c1-34(2)28-12-4-10-25-23(28)8-6-14-30(25)43(39,40)41-21-17-15-20(16-18-21)19-27(31(35)36)33-42(37,38)29-13-5-7-22-24(29)9-3-11-26(22)32/h3-18,27,33H,19H2,1-2H3,(H,35,36)/t27-/m0/s1
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Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161778
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc3nnoc3c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H26N4O8S2/c1-35(2)27-11-5-10-22-21(27)9-6-12-28(22)45(40,41)43-20-15-13-19(14-16-20)17-26(31(36)37)33-44(38,39)29-18-25-30(42-34-32-25)24-8-4-3-7-23(24)29/h3-16,18,26,33H,17H2,1-2H3,(H,36,37)/t26-/m0/s1
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n/an/a 1.35E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36688
PNG
(Dansyltyrosine deriviative 5B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(s2)-c2ccccn2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H27N3O7S3/c1-33(2)26-10-5-8-23-22(26)7-6-11-28(23)43(38,39)40-21-14-12-20(13-15-21)19-25(30(34)35)32-42(36,37)29-17-16-27(41-29)24-9-3-4-18-31-24/h3-18,25,32H,19H2,1-2H3,(H,34,35)/t25-/m0/s1
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n/an/a 1.67E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36699
PNG
(Dansyl derivative, 8L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
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Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074647
PNG
(CHEMBL430273 | R-K-K-(Ach)-K-(Ach)-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:58.65,40.46,20.27,5.5,76.78,wD:67.74,9.16,(32.77,1.28,;32.77,-.26,;31.44,-1.03,;31.44,-2.57,;30.11,-3.34,;30.11,-4.88,;28.78,-5.65,;27.44,-4.88,;27.44,-3.34,;26.11,-5.65,;26.11,-7.19,;27.44,-7.96,;27.44,-9.5,;28.78,-10.27,;28.78,-11.81,;30.11,-12.58,;27.44,-12.58,;24.76,-4.88,;23.43,-5.65,;23.43,-7.19,;22.1,-4.88,;22.1,-3.34,;23.43,-2.57,;23.43,-1.03,;24.76,-.26,;24.76,1.28,;23.43,2.05,;26.11,2.05,;20.77,-5.65,;19.44,-4.88,;19.44,-3.34,;18.11,-5.65,;17.34,-4.32,;15.8,-4.32,;15.03,-5.67,;15.8,-6.98,;17.34,-6.98,;13.7,-4.91,;12.37,-5.68,;12.37,-7.22,;11.04,-4.91,;11.04,-3.37,;12.37,-2.6,;12.37,-1.06,;13.7,-.29,;13.7,1.25,;9.71,-5.68,;8.38,-4.91,;8.38,-3.37,;6.89,-5.3,;6.14,-6.63,;4.6,-6.66,;3.81,-5.33,;4.56,-3.99,;6.11,-3.97,;2.48,-4.56,;1.15,-5.33,;1.15,-6.87,;-.18,-4.56,;-.18,-3.02,;1.15,-2.25,;1.15,-.71,;2.48,.06,;2.48,1.6,;-1.52,-5.33,;-2.85,-4.56,;-2.85,-3.02,;-4.19,-5.33,;-4.19,-6.87,;-2.85,-7.64,;-2.85,-9.18,;-1.52,-9.95,;-1.52,-11.49,;-5.52,-4.56,;-6.85,-5.33,;-6.85,-6.87,;-8.18,-4.56,;-9.51,-5.33,;-8.18,-3.02,;-6.85,-2.25,;-6.85,-.71,;-5.52,.06,;-5.52,1.6,;-6.85,2.37,;-4.19,2.37,;31.44,-5.65,;32.77,-4.88,;31.44,-7.19,)|
Show InChI InChI=1S/C56H109N23O9/c57-27-5-1-13-39(45(62)80)74-51(86)44(18-11-33-71-56(67)68)79-53(88)43(17-10-32-70-55(65)66)76-47(82)35-21-23-36(24-22-35)72-49(84)40(14-2-6-28-58)75-46(81)34-19-25-37(26-20-34)73-50(85)41(15-3-7-29-59)78-52(87)42(16-4-8-30-60)77-48(83)38(61)12-9-31-69-54(63)64/h34-44H,1-33,57-61H2,(H2,62,80)(H,72,84)(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,87)(H,79,88)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t34?,35?,36?,37?,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074633
PNG
(CHEMBL407521 | R-K-K-(Ach)-(Ach)-(Ach)-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(CC1)NC(=O)C1CCC(CC1)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:58.66,20.27,5.5,76.79,wD:67.75,9.16,(35.84,1.31,;35.84,-.23,;34.51,-1,;34.51,-2.54,;33.16,-3.31,;33.16,-4.85,;31.83,-5.62,;30.5,-4.85,;30.5,-3.31,;29.17,-5.62,;29.17,-7.16,;30.5,-7.93,;30.5,-9.47,;31.83,-10.24,;31.83,-11.78,;33.16,-12.55,;30.5,-12.55,;27.84,-4.85,;26.51,-5.62,;26.51,-7.16,;25.16,-4.85,;25.16,-3.31,;26.51,-2.54,;26.51,-1,;27.84,-.23,;27.84,1.31,;26.51,2.08,;29.17,2.08,;23.83,-5.62,;22.5,-4.85,;22.5,-3.31,;21.17,-5.62,;20.4,-6.95,;18.88,-6.95,;18.11,-5.63,;18.88,-4.29,;20.42,-4.28,;16.76,-4.86,;15.43,-5.63,;15.43,-7.17,;14.1,-4.86,;13.32,-3.55,;11.78,-3.55,;11.04,-4.91,;11.83,-6.23,;13.35,-6.21,;9.71,-5.68,;8.38,-4.91,;8.38,-3.37,;6.89,-5.3,;6.11,-3.97,;4.56,-3.99,;3.81,-5.33,;4.6,-6.66,;6.14,-6.63,;2.48,-4.56,;1.15,-5.33,;1.15,-6.87,;-.18,-4.56,;-.18,-3.02,;1.15,-2.25,;1.15,-.71,;2.48,.06,;2.48,1.6,;-1.52,-5.33,;-2.85,-4.56,;-2.85,-3.02,;-4.19,-5.33,;-4.19,-6.87,;-2.85,-7.64,;-2.85,-9.18,;-1.52,-9.95,;-1.52,-11.49,;-5.52,-4.56,;-6.85,-5.33,;-6.85,-6.87,;-8.18,-4.56,;-9.51,-5.33,;-8.18,-3.02,;-6.85,-2.25,;-6.85,-.71,;-5.52,.06,;-5.52,1.6,;-6.85,2.37,;-4.19,2.37,;34.51,-5.62,;35.84,-4.85,;34.51,-7.16,)|
Show InChI InChI=1S/C57H108N22O9/c58-28-4-1-11-41(46(62)80)75-52(86)45(15-9-33-71-57(67)68)79-54(88)44(14-8-32-70-56(65)66)76-49(83)36-20-24-38(25-21-36)73-47(81)34-16-22-37(23-17-34)72-48(82)35-18-26-39(27-19-35)74-51(85)42(12-2-5-29-59)78-53(87)43(13-3-6-30-60)77-50(84)40(61)10-7-31-69-55(63)64/h34-45H,1-33,58-61H2,(H2,62,80)(H,72,82)(H,73,81)(H,74,85)(H,75,86)(H,76,83)(H,77,84)(H,78,87)(H,79,88)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t34?,35?,36?,37?,38?,39?,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36698
PNG
(Dansyltyrosine deriviative 15B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-19-10-16-22(17-11-19)38(33,34)29-25(28(31)32)18-20-12-14-21(15-13-20)37-39(35,36)27-9-5-6-23-24(27)7-4-8-26(23)30(2)3/h4-17,25,29H,18H2,1-3H3,(H,31,32)/t25-/m0/s1
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Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36697
PNG
(Dansyltyrosine deriviative 14B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H25ClN2O7S2/c1-30(2)24-10-5-8-21-20(24)7-6-12-25(21)39(35,36)37-19-15-13-18(14-16-19)17-23(27(31)32)29-38(33,34)26-11-4-3-9-22(26)28/h3-16,23,29H,17H2,1-2H3,(H,31,32)/t23-/m0/s1
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Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36685
PNG
(Dansyltyrosine deriviative 2B)
Show SMILES COC(=O)c1sccc1S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O |r|
Show InChI InChI=1S/C27H26N2O9S3/c1-29(2)22-8-4-7-20-19(22)6-5-9-23(20)41(35,36)38-18-12-10-17(11-13-18)16-21(26(30)31)28-40(33,34)24-14-15-39-25(24)27(32)37-3/h4-15,21,28H,16H2,1-3H3,(H,30,31)/t21-/m0/s1
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n/an/a 2.50E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36696
PNG
(Dansyl derivative, 5L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(cc2N(=O)=O)C(F)(F)F)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H24F3N3O9S2/c1-33(2)23-7-3-6-21-20(23)5-4-8-25(21)45(41,42)43-19-12-9-17(10-13-19)15-22(27(35)36)32-44(39,40)26-14-11-18(28(29,30)31)16-24(26)34(37)38/h3-14,16,22,32H,15H2,1-2H3,(H,35,36)/t22-/m0/s1
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n/an/a 2.70E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36706
PNG
(Dansyltyrosine deriviative 25B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C29H29N3O8S2/c1-19(33)30-21-12-16-23(17-13-21)41(36,37)31-26(29(34)35)18-20-10-14-22(15-11-20)40-42(38,39)28-9-5-6-24-25(28)7-4-8-27(24)32(2)3/h4-17,26,31H,18H2,1-3H3,(H,30,33)(H,34,35)/t26-/m0/s1
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n/an/a 2.90E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36704
PNG
(Dansyltyrosine deriviative 23B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2cnc3ccccc3n2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H26N4O6S/c1-34(2)27-11-5-8-22-21(27)7-6-12-28(22)41(38,39)40-20-15-13-19(14-16-20)17-25(30(36)37)33-29(35)26-18-31-23-9-3-4-10-24(23)32-26/h3-16,18,25H,17H2,1-2H3,(H,33,35)(H,36,37)/t25-/m0/s1
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n/an/a 3.40E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36693
PNG
(Dansyltyrosine deriviative 10B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cn(C)cn2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H26N4O7S2/c1-28(2)22-8-4-7-20-19(22)6-5-9-23(20)38(34,35)36-18-12-10-17(11-13-18)14-21(25(30)31)27-37(32,33)24-15-29(3)16-26-24/h4-13,15-16,21,27H,14H2,1-3H3,(H,30,31)/t21-/m0/s1
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n/an/a 4.90E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36707
PNG
(Dansyltyrosine deriviative 26B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc(Cl)c(Oc3ccc(cc3Cl)N(=O)=O)c(Cl)c2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C33H26Cl3N3O10S2/c1-38(2)29-7-3-6-24-23(29)5-4-8-31(24)51(46,47)49-21-12-9-19(10-13-21)15-28(33(40)41)37-50(44,45)22-17-26(35)32(27(36)18-22)48-30-14-11-20(39(42)43)16-25(30)34/h3-14,16-18,28,37H,15H2,1-2H3,(H,40,41)/t28-/m0/s1
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n/an/a>5.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36715
PNG
(1-(2-benzoyl-4-chlorophenyl)-3-(3-chlorophenyl)thi...)
Show SMILES Clc1cccc(NC(=S)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1
Show InChI InChI=1S/C20H14Cl2N2OS/c21-14-7-4-8-16(11-14)23-20(26)24-18-10-9-15(22)12-17(18)19(25)13-5-2-1-3-6-13/h1-12H,(H2,23,24,26)
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n/an/a>5.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36716
PNG
(2-amino-4-[(naphthalen-2-yl)carbamoyl]butanoic aci...)
Show SMILES NC(CCC(=O)Nc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)
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n/an/a>5.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36712
PNG
(Dansyltyrosine deriviative 31B)
Show SMILES CCCCN(CCCC)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O |r|
Show InChI InChI=1S/C39H45N3O7S2/c1-5-7-25-42(26-8-6-2)36-18-10-15-32-31(36)14-11-19-37(32)50(45,46)40-34(39(43)44)27-28-21-23-29(24-22-28)49-51(47,48)38-20-12-13-30-33(38)16-9-17-35(30)41(3)4/h9-24,34,40H,5-8,25-27H2,1-4H3,(H,43,44)/t34-/m0/s1
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n/an/a 5.30E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36700
PNG
(Dansyl derivative, 4L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H25N3O8S/c1-30(2)25-7-3-6-23-22(25)5-4-8-26(23)40(37,38)39-21-15-9-18(10-16-21)17-24(28(33)34)29-27(32)19-11-13-20(14-12-19)31(35)36/h3-16,24H,17H2,1-2H3,(H,29,32)(H,33,34)/t24-/m0/s1
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n/an/a 6.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36690
PNG
(Dansyltyrosine deriviative 7B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H26N2O7S2/c1-29(2)25-12-6-11-23-22(25)10-7-13-26(23)38(34,35)36-20-16-14-19(15-17-20)18-24(27(30)31)28-37(32,33)21-8-4-3-5-9-21/h3-17,24,28H,18H2,1-2H3,(H,30,31)/t24-/m0/s1
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n/an/a 6.70E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36689
PNG
(Dansyltyrosine deriviative 6B)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(s2)-c2cc([n+](C)[nH]2)C(F)(F)F)C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H27F3N4O7S3/c1-36(2)24-8-4-7-21-20(24)6-5-9-26(21)47(42,43)44-19-12-10-18(11-13-19)16-23(29(38)39)35-46(40,41)28-15-14-25(45-28)22-17-27(30(31,32)33)37(3)34-22/h4-15,17,23,35H,16H2,1-3H3,(H,38,39)/p+1/t23-/m0/s1
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n/an/a 6.80E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
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