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Compile Data Set for Download or QSAR

Found 10 hits of ec50 data for polymerid = 1601,50000539,890   
Target
(Institution)
LigandTarget
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
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50242740
PNG
(CHEMBL459850 | N-(3-(7-Amino-1-methyl-2-oxo-1,2-di...)
Show SMILES CN1C(=O)N(Cc2cnc(N)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)
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n/an/an/an/a 5n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Lck by cellular assay


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase LCK


(Mus musculus)
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/an/an/a 78n/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of TCR stimulated IL2 production in mice administered orally


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/an/an/a>1.00E+3n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Lck by cellular assay


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50263836
PNG
((S)-6-(2-(6-amino-9H-purin-9-yl)acetyl)-16-(4-benz...)
Show SMILES Nc1ncnc2n(CC(=O)N(CCNC(=O)CCCNC(=O)[C@H](Cc3ccc(cc3)C(=O)c3ccccc3)NC(=O)CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC(=O)NCC(O)=O)cnc12
Show InChI InChI=1S/C47H59N13O10S/c48-44-42-45(54-27-53-44)60(28-55-42)25-39(65)59(24-38(64)52-23-40(66)67)21-20-50-36(62)12-6-19-51-46(69)32(22-29-14-16-31(17-15-29)43(68)30-8-2-1-3-9-30)56-37(63)13-7-18-49-35(61)11-5-4-10-34-41-33(26-71-34)57-47(70)58-41/h1-3,8-9,14-17,27-28,32-34,41H,4-7,10-13,18-26H2,(H,49,61)(H,50,62)(H,51,69)(H,52,64)(H,56,63)(H,66,67)(H2,48,53,54)(H2,57,58,70)/t32-,33-,34-,41-/m0/s1
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n/an/an/an/a 4.40E+3n/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Binding affinity to Lck (unknown origin) assessed as photolabeling efficiency by western blot analysis


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50111444
PNG
(2-{4-[2-[1-(4-Methoxy-benzyl)-4-methyl-2-oxo-1,2-d...)
Show SMILES COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(cc3)C(C)(C)C(O)=O)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
Show InChI InChI=1S/C41H43N3O6/c1-26-21-22-44(25-28-13-19-33(50-6)20-14-28)37(46)35(26)43-36(45)34(23-27-11-16-31(17-12-27)41(4,5)39(48)49)42-38(47)40(2,3)32-18-15-29-9-7-8-10-30(29)24-32/h7-22,24,34H,23,25H2,1-6H3,(H,42,47)(H,43,45)(H,48,49)/t34-/m0/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of calcium release in Jurkat cells after T-cell receptor cross linking antibody treatment


J Med Chem 45: 1543-58 (2002)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50263831
PNG
((S)-6-(2-(6-amino-9H-purin-9-yl)acetyl)-14-(4-benz...)
Show SMILES Nc1ncnc2n(CC(=O)N(CCNC(=O)CNC(=O)[C@H](Cc3ccc(cc3)C(=O)c3ccccc3)NC(=O)CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC(=O)NCC(O)=O)cnc12
Show InChI InChI=1S/C45H55N13O10S/c46-42-40-43(52-25-51-42)58(26-53-40)23-37(63)57(22-36(62)49-21-38(64)65)18-17-48-35(61)20-50-44(67)30(19-27-12-14-29(15-13-27)41(66)28-7-2-1-3-8-28)54-34(60)11-6-16-47-33(59)10-5-4-9-32-39-31(24-69-32)55-45(68)56-39/h1-3,7-8,12-15,25-26,30-32,39H,4-6,9-11,16-24H2,(H,47,59)(H,48,61)(H,49,62)(H,50,67)(H,54,60)(H,64,65)(H2,46,51,52)(H2,55,56,68)/t30-,31-,32-,39-/m0/s1
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n/an/an/an/a 1.44E+4n/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Binding affinity to Lck (unknown origin) assessed as photolabeling efficiency by western blot analysis


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50263833
PNG
((11R,14S)-6-(2-(6-amino-9H-purin-9-yl)acetyl)-14-(...)
Show SMILES Nc1ncnc2n(CC(=O)N(CCNC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](Cc3ccc(cc3)C(=O)c3ccccc3)NC(=O)CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC(=O)NCC(O)=O)cnc12
Show InChI InChI=1S/C48H59N13O12S/c49-44-42-45(54-26-53-44)61(27-55-42)24-38(65)60(23-37(64)52-22-40(68)69)20-19-51-46(71)31(16-17-39(66)67)57-47(72)32(21-28-12-14-30(15-13-28)43(70)29-7-2-1-3-8-29)56-36(63)11-6-18-50-35(62)10-5-4-9-34-41-33(25-74-34)58-48(73)59-41/h1-3,7-8,12-15,26-27,31-34,41H,4-6,9-11,16-25H2,(H,50,62)(H,51,71)(H,52,64)(H,56,63)(H,57,72)(H,66,67)(H,68,69)(H2,49,53,54)(H2,58,59,73)/t31-,32+,33+,34+,41+/m1/s1
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n/an/an/an/a 1.84E+4n/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Binding affinity to Lck (unknown origin) assessed as photolabeling efficiency by western blot analysis


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50263832
PNG
((11R,14S)-6-(2-(6-amino-9H-purin-9-yl)acetyl)-14-(...)
Show SMILES Nc1ncnc2n(CC(=O)N(CCNC(=O)[C@@H](CO)NC(=O)[C@H](Cc3ccc(cc3)C(=O)c3ccccc3)NC(=O)CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC(=O)NCC(O)=O)cnc12
Show InChI InChI=1S/C46H57N13O11S/c47-42-40-43(52-25-51-42)59(26-53-40)22-37(64)58(21-36(63)50-20-38(65)66)18-17-49-44(68)31(23-60)55-45(69)30(19-27-12-14-29(15-13-27)41(67)28-7-2-1-3-8-28)54-35(62)11-6-16-48-34(61)10-5-4-9-33-39-32(24-71-33)56-46(70)57-39/h1-3,7-8,12-15,25-26,30-33,39,60H,4-6,9-11,16-24H2,(H,48,61)(H,49,68)(H,50,63)(H,54,62)(H,55,69)(H,65,66)(H2,47,51,52)(H2,56,57,70)/t30-,31+,32-,33-,39-/m0/s1
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n/an/an/an/a 2.33E+4n/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Binding affinity to Lck (unknown origin) assessed as photolabeling efficiency by western blot analysis


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50263834
PNG
(2-(2-(2-(6-amino-9H-purin-9-yl)-N-(2-((R)-1-((S)-3...)
Show SMILES Nc1ncnc2n(CC(=O)N(CCNC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccc(cc3)C(=O)c3ccccc3)NC(=O)CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC(=O)NCC(O)=O)cnc12
Show InChI InChI=1S/C48H59N13O10S/c49-44-42-45(54-27-53-44)60(28-55-42)25-39(65)59(24-38(64)52-23-40(66)67)21-19-51-46(69)34-10-7-20-61(34)47(70)32(22-29-14-16-31(17-15-29)43(68)30-8-2-1-3-9-30)56-37(63)13-6-18-50-36(62)12-5-4-11-35-41-33(26-72-35)57-48(71)58-41/h1-3,8-9,14-17,27-28,32-35,41H,4-7,10-13,18-26H2,(H,50,62)(H,51,69)(H,52,64)(H,56,63)(H,66,67)(H2,49,53,54)(H2,57,58,71)/t32-,33-,34+,35-,41-/m0/s1
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n/an/an/an/a>1.50E+5n/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Binding affinity to Lck (unknown origin) assessed as photolabeling efficiency by western blot analysis


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50263835
PNG
(2-(2-(2-(6-amino-9H-purin-9-yl)-N-(2-((R)-1-((S)-3...)
Show SMILES Nc1ncnc2n(CC(=O)N(CCNC(=O)[C@H]3CCCCN3C(=O)[C@H](Cc3ccc(cc3)C(=O)c3ccccc3)NC(=O)CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC(=O)NCC(O)=O)cnc12
Show InChI InChI=1S/C49H61N13O10S/c50-45-43-46(55-28-54-45)61(29-56-43)26-40(66)60(25-39(65)53-24-41(67)68)22-20-52-47(70)35-11-6-7-21-62(35)48(71)33(23-30-15-17-32(18-16-30)44(69)31-9-2-1-3-10-31)57-38(64)14-8-19-51-37(63)13-5-4-12-36-42-34(27-73-36)58-49(72)59-42/h1-3,9-10,15-18,28-29,33-36,42H,4-8,11-14,19-27H2,(H,51,63)(H,52,70)(H,53,65)(H,57,64)(H,67,68)(H2,50,54,55)(H2,58,59,72)/t33-,34-,35+,36-,42-/m0/s1
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n/an/an/an/a>1.50E+5n/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Binding affinity to Lck (unknown origin) assessed as photolabeling efficiency by western blot analysis


Citation and Details
More data for this
Ligand-Target Pair