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293 molecules are shown

Compile data set for download or QSAR
Wt: 919.0
BDBM27241
Wt: 975.1
BDBM27242
Wt: 818.9
BDBM27243
Wt: 790.8
BDBM27244
Wt: 846.9
BDBM27245
Wt: 947.0
BDBM27246
Wt: 947.0
BDBM27247
Wt: 1330.5
BDBM27248
Wt: 381.4
BDBM28428
Wt: 367.4
BDBM28430
Wt: 339.3
BDBM28431
Purchase
Wt: 351.3
BDBM28435
Wt: 366.3
BDBM28437
Wt: 337.3
BDBM28441
Wt: 323.3
BDBM28442
<<  First   |  Previous   |  Displayed 16 to 30 (of 293 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 27241,27242,27243,27244,27245,27246,27247,27248,28428,28430,28431,28435,28437,28441,28442   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
BDBM28441
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(3-ami...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N7O3/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of H-Ras-mediated farnesylation expressed in mouse NIH3T3 cells


J Med Chem 25: 550-6 (1982)


Article DOI: 10.1021/jm00347a014
BindingDB Entry DOI: 10.7270/Q2VX0H37
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
BDBM28441
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(3-ami...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N7O3/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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3.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in absence of putrescine


J Med Chem 25: 550-6 (1982)


Article DOI: 10.1021/jm00347a014
BindingDB Entry DOI: 10.7270/Q2VX0H37
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28431
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[2-(am...)
Show SMILES CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H21N7O4/c1-19(2-3-23-15)4-7-9(21)10(22)13(24-7)20-6-18-8-11(14)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,15H2,1H3,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
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n/an/a 55n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28435
PNG
(3-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-d...)
Show SMILES CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N7O4/c1-20(3-2-8(15)22)4-7-10(23)11(24)14(25-7)21-6-19-9-12(16)17-5-18-13(9)21/h5-7,10-11,14,23-24H,2-4H2,1H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
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n/an/a 7.00E+3n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28437
PNG
(3-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-d...)
Show SMILES CN(CCC(=O)NN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N8O4/c1-21(3-2-8(23)20-16)4-7-10(24)11(25)14(26-7)22-6-19-9-12(15)17-5-18-13(9)22/h5-7,10-11,14,24-25H,2-4,16H2,1H3,(H,20,23)(H2,15,17,18)/t7-,10-,11-,14-/m1/s1
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n/an/a 1.50E+3n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28441
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(3-ami...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N7O3/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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n/an/a 5.00E+5n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28442
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(2-ami...)
Show SMILES CN(CCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H21N7O3/c1-19(3-2-14)4-7-9(21)10(22)13(23-7)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,14H2,1H3,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
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n/an/an/an/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27241
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C38H66N18O9/c39-14-4-3-9-22(33(62)46-16-8-13-25(58)54-23(11-7-18-49-38(44)45)34(63)55-21(31(41)61)10-6-17-48-37(42)43)53-24(57)12-2-1-5-15-47-35(64)29-27(59)28(60)36(65-29)56-20-52-26-30(40)50-19-51-32(26)56/h19-23,27-29,36,59-60H,1-18,39H2,(H2,41,61)(H,46,62)(H,47,64)(H,53,57)(H,54,58)(H,55,63)(H2,40,50,51)(H4,42,43,48)(H4,44,45,49)/t21-,22-,23-,27+,28-,29+,36-/m1/s1
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n/an/an/a 12.6n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27242
PNG
(8-[(2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C42H74N18O9/c43-18-8-7-13-26(57-28(61)17-6-4-10-20-51-39(68)33-31(63)32(64)40(69-33)60-24-56-30-34(44)54-23-55-36(30)60)37(66)50-19-9-3-1-2-5-16-29(62)58-27(15-12-22-53-42(48)49)38(67)59-25(35(45)65)14-11-21-52-41(46)47/h23-27,31-33,40,63-64H,1-22,43H2,(H2,45,65)(H,50,66)(H,51,68)(H,57,61)(H,58,62)(H,59,67)(H2,44,54,55)(H4,46,47,52)(H4,48,49,53)/t25-,26-,27-,31+,32-,33+,40-/m1/s1
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n/an/an/a 9.5n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27243
PNG
(6-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C34H58N16O8/c35-27-23-29(46-17-45-27)50(18-47-23)32-25(54)24(53)26(58-32)31(57)42-14-6-1-3-11-21(51)41-13-5-2-4-12-22(52)48-20(10-8-16-44-34(39)40)30(56)49-19(28(36)55)9-7-15-43-33(37)38/h17-20,24-26,32,53-54H,1-16H2,(H2,36,55)(H,41,51)(H,42,57)(H,48,52)(H,49,56)(H2,35,45,46)(H4,37,38,43)(H4,39,40,44)/t19-,20-,24+,25-,26+,32-/m1/s1
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n/an/an/a 83n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27244
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C32H54N16O8/c33-25-21-27(44-15-43-25)48(16-45-21)30-23(52)22(51)24(56-30)29(55)40-11-3-1-2-9-19(49)39-12-6-10-20(50)46-18(8-5-14-42-32(37)38)28(54)47-17(26(34)53)7-4-13-41-31(35)36/h15-18,22-24,30,51-52H,1-14H2,(H2,34,53)(H,39,49)(H,40,55)(H,46,50)(H,47,54)(H2,33,43,44)(H4,35,36,41)(H4,37,38,42)/t17-,18-,22+,23-,24+,30-/m1/s1
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n/an/an/a 247n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27245
PNG
(8-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C36H62N16O8/c37-29-25-31(48-19-47-29)52(20-49-25)34-27(56)26(55)28(60-34)33(59)44-16-8-4-6-13-23(53)43-15-7-3-1-2-5-14-24(54)50-22(12-10-18-46-36(41)42)32(58)51-21(30(38)57)11-9-17-45-35(39)40/h19-22,26-28,34,55-56H,1-18H2,(H2,38,57)(H,43,53)(H,44,59)(H,50,54)(H,51,58)(H2,37,47,48)(H4,39,40,45)(H4,41,42,46)/t21-,22-,26+,27-,28+,34-/m1/s1
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n/an/an/a 95.4n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27246
PNG
((2R)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24+,25-,29-,30+,31-,38+/m0/s1
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n/an/an/a 8.70n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27247
PNG
((2S)-6-amino-2-(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-pu...)
Show SMILES NCCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24+,25-,29+,30-,31+,38-/m1/s1
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n/an/an/a 594n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/a 36.9n/an/an/an/an/an/a



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


J Med Chem 52: 308-21 (2009)


Article DOI: 10.1021/jm800797n
BindingDB Entry DOI: 10.7270/Q2RX99FQ
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/a 109n/an/an/an/an/an/a



Institute of Organic and Bioorganic Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency towards human cAPK C alpha in the presence of 100uM ATP and 30uM TAMRA-kemptide


J Med Chem 49: 7150-9 (2006)


Article DOI: 10.1021/jm0605942
BindingDB Entry DOI: 10.7270/Q2542N79
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/an/a 1.5n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
BindingDB Entry DOI: 10.7270/Q2GT5P5N
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/a 109n/an/an/an/an/an/a



Institute of Organic and Bioorganic Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency towards human cAPK C alpha in the presence of 100uM ATP and 30uM TAMRA-kemptide


J Med Chem 49: 7150-9 (2006)


Article DOI: 10.1021/jm0605942
BindingDB Entry DOI: 10.7270/Q2542N79
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM27248
PNG
(6-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O
Show InChI InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1
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n/an/a 251n/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay


Bioorg Med Chem Lett 22: 3425-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.101
BindingDB Entry DOI: 10.7270/Q2GT5P5N
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28428
PNG
((2R,3R,4S,5R)-2-(6-amino-8-methyl-9H-purin-9-yl)-5...)
Show SMILES CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(C)nc2c(N)ncnc12
Show InChI InChI=1S/C16H27N7O4/c1-9-21-11-14(17)19-8-20-15(11)23(9)16-13(25)12(24)10(27-16)7-22(2)5-3-4-6-26-18/h8,10,12-13,16,24-25H,3-7,18H2,1-2H3,(H2,17,19,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 5n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28430
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[4-(am...)
Show SMILES CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H25N7O4/c1-21(4-2-3-5-25-17)6-9-11(23)12(24)15(26-9)22-8-20-10-13(16)18-7-19-14(10)22/h7-9,11-12,15,23-24H,2-6,17H2,1H3,(H2,16,18,19)/t9-,11-,12-,15-/m1/s1
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n/an/a 18n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)