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PubMed code 18799314

Compile data set for download or QSAR
Found 8 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
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 |r|
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/a 5.00E+4n/an/an/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Inhibition of Lck (unknown origin) by luciferase based assay

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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/a 5.00E+4n/an/an/an/an/an/a



Hunter College of CUNY

Curated by ChEMBL


Assay Description
Inhibition of Lck (unknown origin) by luciferase based assay

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
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 |r|
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

Bioorg Med Chem 16: 8824-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.077
BindingDB Entry DOI: 10.7270/Q2CN73RB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%