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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'kroehn' and Initial = 'a'   
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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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PubMed
0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50225252
PNG
(CHEMBL296525)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(CCC(O)=O)C(O)=O)c1Br
Show InChI InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)
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<0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027975
PNG
(5-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1Br
Show InChI InChI=1S/C17H21BrN4O4/c1-25-12-7-10(6-11-9-21-17(20)22-16(11)19)8-13(15(12)18)26-5-3-2-4-14(23)24/h7-9H,2-6H2,1H3,(H,23,24)(H4,19,20,21,22)
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027973
PNG
(6-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1Br
Show InChI InChI=1S/C18H23BrN4O4/c1-26-13-8-11(7-12-10-22-18(21)23-17(12)20)9-14(16(13)19)27-6-4-2-3-5-15(24)25/h8-10H,2-7H2,1H3,(H,24,25)(H4,20,21,22,23)
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027972
PNG
(7-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1Br
Show InChI InChI=1S/C19H25BrN4O4/c1-27-14-9-12(8-13-11-23-19(22)24-18(13)21)10-15(17(14)20)28-7-5-3-2-4-6-16(25)26/h9-11H,2-8H2,1H3,(H,25,26)(H4,21,22,23,24)
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027971
PNG
(4-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1Br
Show InChI InChI=1S/C16H19BrN4O4/c1-24-11-6-9(5-10-8-20-16(19)21-15(10)18)7-12(14(11)17)25-4-2-3-13(22)23/h6-8H,2-5H2,1H3,(H,22,23)(H4,18,19,20,21)
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0.900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027977
PNG
(2-{3-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)NC(CCC(O)=O)C(O)=O)c1Br
Show InChI InChI=1S/C20H24BrN5O7/c1-32-13-7-10(6-11-9-24-20(23)26-18(11)22)8-14(17(13)21)33-5-4-15(27)25-12(19(30)31)2-3-16(28)29/h7-9,12H,2-6H2,1H3,(H,25,27)(H,28,29)(H,30,31)(H4,22,23,24,26)
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027976
PNG
(CHEMBL45202 | {3-[2-Bromo-5-(2,4-diamino-pyrimidin...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)NCC(O)=O)c1Br
Show InChI InChI=1S/C17H20BrN5O5/c1-27-11-5-9(4-10-7-22-17(20)23-16(10)19)6-12(15(11)18)28-3-2-13(24)21-8-14(25)26/h5-7H,2-4,8H2,1H3,(H,21,24)(H,25,26)(H4,19,20,22,23)
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4.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027974
PNG
(3-{3-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCNCCC(O)=O)c1Br
Show InChI InChI=1S/C18H24BrN5O4/c1-27-13-8-11(7-12-10-23-18(21)24-17(12)20)9-14(16(13)19)28-6-2-4-22-5-3-15(25)26/h8-10,22H,2-7H2,1H3,(H,25,26)(H4,20,21,23,24)
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112960
PNG
((1S,3R)-3-({(1S,9S)-9-[(S)-2-Acetylamino-3-(4-phos...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@@H]1C[C@H](C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N5O11P/c1-17(37)32-25(15-18-8-10-19(11-9-18)47-48(44,45)46)28(39)33-23-12-13-27(38)35-14-4-7-26(36(35)30(23)41)29(40)34-24-16-22(31(42)43)20-5-2-3-6-21(20)24/h2-3,5-6,8-11,22-26H,4,7,12-16H2,1H3,(H,32,37)(H,33,39)(H,34,40)(H,42,43)(H2,44,45,46)/t22-,23-,24+,25-,26-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112980
PNG
((1R,3R)-3-({(1S,9S)-9-[(S)-2-Acetylamino-3-(4-phos...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@@H]1C[C@@H](C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N5O11P/c1-17(37)32-25(15-18-8-10-19(11-9-18)47-48(44,45)46)28(39)33-23-12-13-27(38)35-14-4-7-26(36(35)30(23)41)29(40)34-24-16-22(31(42)43)20-5-2-3-6-21(20)24/h2-3,5-6,8-11,22-26H,4,7,12-16H2,1H3,(H,32,37)(H,33,39)(H,34,40)(H,42,43)(H2,44,45,46)/t22-,23+,24-,25+,26+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112966
PNG
(CHEMBL2372049 | EPQpYEEIPIYL)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C66H97N12O24P/c1-7-35(5)54(63(94)73-46(32-37-13-17-39(79)18-14-37)60(91)74-47(66(97)98)31-34(3)4)75-62(93)49-12-10-30-78(49)65(96)55(36(6)8-2)76-58(89)44(24-28-53(85)86)69-56(87)43(23-27-52(83)84)70-59(90)45(33-38-15-19-40(20-16-38)102-103(99,100)101)72-57(88)42(22-25-50(68)80)71-61(92)48-11-9-29-77(48)64(95)41(67)21-26-51(81)82/h13-20,34-36,41-49,54-55,79H,7-12,21-33,67H2,1-6H3,(H2,68,80)(H,69,87)(H,70,90)(H,71,92)(H,72,88)(H,73,94)(H,74,91)(H,75,93)(H,76,89)(H,81,82)(H,83,84)(H,85,86)(H,97,98)(H2,99,100,101)/t35-,36-,41-,42-,43-,44-,45-,46-,47-,48-,49+,54-,55-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112959
PNG
(CHEMBL29298 | Phosphoric acid mono-(4-{(S)-2-acety...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H33ClN5O9P/c1-17(35)31-23(15-18-6-10-21(11-7-18)43-44(40,41)42)26(37)32-22-12-13-25(36)33-14-2-3-24(34(33)28(22)39)27(38)30-16-19-4-8-20(29)9-5-19/h4-11,22-24H,2-3,12-16H2,1H3,(H,30,38)(H,31,35)(H,32,37)(H2,40,41,42)/t22-,23-,24-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112974
PNG
(CHEMBL29820 | Phosphoric acid mono-(4-{(S)-2-acety...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C31H34N5O9P/c1-19(37)32-26(18-20-11-13-22(14-12-20)45-46(42,43)44)29(39)34-25-15-16-28(38)35-17-5-10-27(36(35)31(25)41)30(40)33-24-9-4-7-21-6-2-3-8-23(21)24/h2-4,6-9,11-14,25-27H,5,10,15-18H2,1H3,(H,32,37)(H,33,40)(H,34,39)(H2,42,43,44)/t25-,26-,27-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112973
PNG
(CHEMBL418579 | Phosphoric acid mono-[4-((S)-2-acet...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:40:41:45:39.38.44,THB:42:41:38:43.45.44,42:43:38:41.46.40,40:39:45:41.46.42|
Show InChI InChI=1S/C32H44N5O9P/c1-19(38)34-26(14-20-4-6-24(7-5-20)46-47(43,44)45)29(40)35-25-8-9-28(39)36-10-2-3-27(37(36)31(25)42)30(41)33-18-32-15-21-11-22(16-32)13-23(12-21)17-32/h4-7,21-23,25-27H,2-3,8-18H2,1H3,(H,33,41)(H,34,38)(H,35,40)(H2,43,44,45)/t21?,22?,23?,25-,26-,27-,32?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112975
PNG
(CHEMBL282111 | Phosphoric acid mono-(4-{(S)-2-acet...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NC1CCc2ccccc12
Show InChI InChI=1S/C30H36N5O9P/c1-18(36)31-25(17-19-8-11-21(12-9-19)44-45(41,42)43)28(38)33-24-14-15-27(37)34-16-4-7-26(35(34)30(24)40)29(39)32-23-13-10-20-5-2-3-6-22(20)23/h2-3,5-6,8-9,11-12,23-26H,4,7,10,13-17H2,1H3,(H,31,36)(H,32,39)(H,33,38)(H2,41,42,43)/t23?,24-,25-,26-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112971
PNG
(CHEMBL418027 | Phosphoric acid mono-(4-{(S)-2-acet...)
Show SMILES CC[C@@H](C)CNC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C26H38N5O9P/c1-4-16(2)15-27-25(35)22-6-5-13-30-23(33)12-11-20(26(36)31(22)30)29-24(34)21(28-17(3)32)14-18-7-9-19(10-8-18)40-41(37,38)39/h7-10,16,20-22H,4-6,11-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34)(H2,37,38,39)/t16-,20+,21+,22+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112968
PNG
(CHEMBL413761 | Phosphoric acid mono-{4-[(S)-2-acet...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C28H34N5O9P/c1-18(34)30-23(16-19-9-11-21(12-10-19)42-43(39,40)41)26(36)31-22-13-14-25(35)32-15-5-8-24(33(32)28(22)38)27(37)29-17-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-24H,5,8,13-17H2,1H3,(H,29,37)(H,30,34)(H,31,36)(H2,39,40,41)/t22-,23-,24-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112964
PNG
(CHEMBL29564 | Phosphoric acid mono-(4-{(S)-2-acety...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NC
Show InChI InChI=1S/C28H41N6O10P/c1-5-16(2)24(27(39)29-4)32-26(38)22-7-6-14-33-23(36)13-12-20(28(40)34(22)33)31-25(37)21(30-17(3)35)15-18-8-10-19(11-9-18)44-45(41,42)43/h8-11,16,20-22,24H,5-7,12-15H2,1-4H3,(H,29,39)(H,30,35)(H,31,37)(H,32,38)(H2,41,42,43)/t16-,20-,21-,22-,24-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112958
PNG
(CHEMBL281685 | Phosphoric acid mono-(4-{(S)-2-acet...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C28H40N5O9P/c1-18(34)30-23(16-19-9-11-21(12-10-19)42-43(39,40)41)26(36)31-22-13-14-25(35)32-15-5-8-24(33(32)28(22)38)27(37)29-17-20-6-3-2-4-7-20/h9-12,20,22-24H,2-8,13-17H2,1H3,(H,29,37)(H,30,34)(H,31,36)(H2,39,40,41)/t22-,23-,24-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112972
PNG
((S)-4-{(S)-2-[(S)-2-Acetylamino-3-(4-phosphonooxy-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)NC
Show InChI InChI=1S/C33H49N6O14P/c1-5-18(2)28(33(49)39-16-6-7-25(39)32(48)34-4)38-30(46)23(13-15-27(43)44)36-29(45)22(12-14-26(41)42)37-31(47)24(35-19(3)40)17-20-8-10-21(11-9-20)53-54(50,51)52/h8-11,18,22-25,28H,5-7,12-17H2,1-4H3,(H,34,48)(H,35,40)(H,36,45)(H,37,47)(H,38,46)(H,41,42)(H,43,44)(H2,50,51,52)/t18-,22-,23-,24-,25+,28-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112969
PNG
(CHEMBL286989 | Phosphoric acid mono-{4-[(S)-2-acet...)
Show SMILES CCCCCNC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C26H38N5O9P/c1-3-4-5-14-27-25(35)22-7-6-15-30-23(33)13-12-20(26(36)31(22)30)29-24(34)21(28-17(2)32)16-18-8-10-19(11-9-18)40-41(37,38)39/h8-11,20-22H,3-7,12-16H2,1-2H3,(H,27,35)(H,28,32)(H,29,34)(H2,37,38,39)/t20-,21-,22-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112970
PNG
(CHEMBL30157 | Phosphoric acid mono-(4-{(S)-2-acety...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCC(C)(C)C
Show InChI InChI=1S/C26H38N5O9P/c1-16(32)28-20(14-17-7-9-18(10-8-17)40-41(37,38)39)23(34)29-19-11-12-22(33)30-13-5-6-21(31(30)25(19)36)24(35)27-15-26(2,3)4/h7-10,19-21H,5-6,11-15H2,1-4H3,(H,27,35)(H,28,32)(H,29,34)(H2,37,38,39)/t19-,20-,21-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112961
PNG
(CHEMBL29139 | Phosphoric acid mono-[4-((S)-2-acety...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C32H36N5O9P/c1-20(38)34-27(18-21-11-13-24(14-12-21)46-47(43,44)45)30(40)35-26-15-16-29(39)36-17-5-10-28(37(36)32(26)42)31(41)33-19-23-8-4-7-22-6-2-3-9-25(22)23/h2-4,6-9,11-14,26-28H,5,10,15-19H2,1H3,(H,33,41)(H,34,38)(H,35,40)(H2,43,44,45)/t26-,27-,28-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112981
PNG
(CHEMBL28638 | Phosphoric acid mono-{4-[(S)-2-acety...)
Show SMILES CCCCNC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C25H36N5O9P/c1-3-4-13-26-24(34)21-6-5-14-29-22(32)12-11-19(25(35)30(21)29)28-23(33)20(27-16(2)31)15-17-7-9-18(10-8-17)39-40(36,37)38/h7-10,19-21H,3-6,11-15H2,1-2H3,(H,26,34)(H,27,31)(H,28,33)(H2,36,37,38)/t19-,20-,21-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112979
PNG
((1S,3S)-3-({(1S,9S)-9-[(S)-2-Acetylamino-3-(4-phos...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@H]1C[C@H](C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N5O11P/c1-17(37)32-25(15-18-8-10-19(11-9-18)47-48(44,45)46)28(39)33-23-12-13-27(38)35-14-4-7-26(36(35)30(23)41)29(40)34-24-16-22(31(42)43)20-5-2-3-6-21(20)24/h2-3,5-6,8-11,22-26H,4,7,12-16H2,1H3,(H,32,37)(H,33,39)(H,34,40)(H,42,43)(H2,44,45,46)/t22-,23-,24-,25-,26-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50366781
PNG
(CHEMBL1790100)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NC
Show InChI InChI=1S/C28H42N5O13P/c1-5-15(2)24(28(42)29-4)33-26(40)20(11-13-23(37)38)31-25(39)19(10-12-22(35)36)32-27(41)21(30-16(3)34)14-17-6-8-18(9-7-17)46-47(43,44)45/h6-9,15,19-21,24H,5,10-14H2,1-4H3,(H,29,42)(H,30,34)(H,31,39)(H,32,41)(H,33,40)(H,35,36)(H,37,38)(H2,43,44,45)/t15-,19+,20+,21+,24+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112962
PNG
((1R,3S)-3-({(1S,9S)-9-[(S)-2-Acetylamino-3-(4-phos...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@H]1C[C@@H](C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N5O11P/c1-17(37)32-25(15-18-8-10-19(11-9-18)47-48(44,45)46)28(39)33-23-12-13-27(38)35-14-4-7-26(36(35)30(23)41)29(40)34-24-16-22(31(42)43)20-5-2-3-6-21(20)24/h2-3,5-6,8-11,22-26H,4,7,12-16H2,1H3,(H,32,37)(H,33,39)(H,34,40)(H,42,43)(H2,44,45,46)/t22-,23+,24+,25+,26+/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112976
PNG
(CHEMBL416938 | Phosphoric acid mono-{4-[(S)-2-acet...)
Show SMILES CCCNC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C24H34N5O9P/c1-3-12-25-23(33)20-5-4-13-28-21(31)11-10-18(24(34)29(20)28)27-22(32)19(26-15(2)30)14-16-6-8-17(9-7-16)38-39(35,36)37/h6-9,18-20H,3-5,10-14H2,1-2H3,(H,25,33)(H,26,30)(H,27,32)(H2,35,36,37)/t18-,19-,20-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112977
PNG
(3-({(1S,9S)-9-[(S)-2-Acetylamino-3-(4-phosphonooxy...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NC1CC(C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N5O11P/c1-17(37)32-25(15-18-8-10-19(11-9-18)47-48(44,45)46)28(39)33-23-12-13-27(38)35-14-4-7-26(36(35)30(23)41)29(40)34-24-16-22(31(42)43)20-5-2-3-6-21(20)24/h2-3,5-6,8-11,22-26H,4,7,12-16H2,1H3,(H,32,37)(H,33,39)(H,34,40)(H,42,43)(H2,44,45,46)/t22?,23-,24?,25-,26-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112977
PNG
(3-({(1S,9S)-9-[(S)-2-Acetylamino-3-(4-phosphonooxy...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NC1CC(C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N5O11P/c1-17(37)32-25(15-18-8-10-19(11-9-18)47-48(44,45)46)28(39)33-23-12-13-27(38)35-14-4-7-26(36(35)30(23)41)29(40)34-24-16-22(31(42)43)20-5-2-3-6-21(20)24/h2-3,5-6,8-11,22-26H,4,7,12-16H2,1H3,(H,32,37)(H,33,39)(H,34,40)(H,42,43)(H2,44,45,46)/t22?,23-,24?,25-,26-/m0/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112965
PNG
(CHEMBL441774 | Phosphoric acid mono-{4-[(S)-2-acet...)
Show SMILES CCNC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C23H32N5O9P/c1-3-24-22(32)19-5-4-12-27-20(30)11-10-17(23(33)28(19)27)26-21(31)18(25-14(2)29)13-15-6-8-16(9-7-15)37-38(34,35)36/h6-9,17-19H,3-5,10-13H2,1-2H3,(H,24,32)(H,25,29)(H,26,31)(H2,34,35,36)/t17-,18-,19-/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112963
PNG
(CHEMBL29723 | Phosphoric acid mono-(4-{(S)-2-acety...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)NCc1ccc(O)cc1
Show InChI InChI=1S/C28H34N5O10P/c1-17(34)30-23(15-18-6-10-21(11-7-18)43-44(40,41)42)26(37)31-22-12-13-25(36)32-14-2-3-24(33(32)28(22)39)27(38)29-16-19-4-8-20(35)9-5-19/h4-11,22-24,35H,2-3,12-16H2,1H3,(H,29,38)(H,30,34)(H,31,37)(H2,40,41,42)/t22-,23-,24-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem

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PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112957
PNG
((S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)...)
Show SMILES CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C22H31N4O12P/c1-12(27)24-17(11-13-3-5-14(6-4-13)38-39(35,36)37)22(34)26-16(8-10-19(30)31)21(33)25-15(20(32)23-2)7-9-18(28)29/h3-6,15-17H,7-11H2,1-2H3,(H,23,32)(H,24,27)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H2,35,36,37)/t15-,16-,17-/m0/s1
PDB

UniProtKB/SwissProt

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n/an/a 1.70E+4n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112967
PNG
((S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)...)
Show SMILES CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C17H24N3O9P/c1-10(21)19-14(9-11-3-5-12(6-4-11)29-30(26,27)28)17(25)20-13(16(24)18-2)7-8-15(22)23/h3-6,13-14H,7-9H2,1-2H3,(H,18,24)(H,19,21)(H,20,25)(H,22,23)(H2,26,27,28)/t13-,14-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.50E+5n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair