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PubMed code 16908148

Compile data set for download or QSAR
Found 6 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
Grb2-SH2


(Homo sapiens (Human))
BDBM50193154
PNG
(({4-[(5R,11S)-11-(carbamoylmethyl)-3,6,9,12-tetrao...)
Show SMILES NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(CP(O)(O)=O)cc2)NC(=O)Cn2cc(CCCNC1=O)nn2
Show InChI InChI=1S/C28H39N8O8P/c29-23(37)14-22-25(39)30-12-4-5-20-15-36(35-34-20)16-24(38)31-21(13-18-6-8-19(9-7-18)17-45(42,43)44)26(40)33-28(27(41)32-22)10-2-1-3-11-28/h6-9,15,21-22H,1-5,10-14,16-17H2,(H2,29,37)(H,30,39)(H,31,38)(H,32,41)(H,33,40)(H2,42,43,44)/t21-,22+/m1/s1
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n/an/an/a>1.00E+3n/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Grb2-SH2 domain


Bioorg Med Chem Lett 16: 5265-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.004
BindingDB Entry DOI: 10.7270/Q2WM1D1P
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50193150
PNG
(({4-[(5S,11S)-11-(carbamoylmethyl)-3,6,9,12-tetrao...)
Show SMILES NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(CP(O)(O)=O)cc2)NC(=O)Cn2cc(CCCNC1=O)nn2
Show InChI InChI=1S/C28H39N8O8P/c29-23(37)14-22-25(39)30-12-4-5-20-15-36(35-34-20)16-24(38)31-21(13-18-6-8-19(9-7-18)17-45(42,43)44)26(40)33-28(27(41)32-22)10-2-1-3-11-28/h6-9,15,21-22H,1-5,10-14,16-17H2,(H2,29,37)(H,30,39)(H,31,38)(H,32,41)(H,33,40)(H2,42,43,44)/t21-,22-/m0/s1
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n/an/an/a 230n/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Grb2-SH2 domain


Bioorg Med Chem Lett 16: 5265-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.004
BindingDB Entry DOI: 10.7270/Q2WM1D1P
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50193151
PNG
(({4-[(5'S,11'S,24'S,30'S)-11',30'-bis(carbamoylmet...)
Show SMILES NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(CP(O)(O)=O)cc2)NC(=O)Cn2cc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(CCCCC3)NC(=O)[C@H](Cc3ccc(CP(O)(O)=O)cc3)NC(=O)Cn3cc(CCCNC1=O)nn3)nn2
Show InChI InChI=1S/C56H78N16O16P2/c57-45(73)27-43-49(77)59-23-7-9-39-30-72(70-68-39)32-48(76)62-42(26-36-13-17-38(18-14-36)34-90(86,87)88)52(80)66-56(21-5-2-6-22-56)54(82)64-44(28-46(58)74)50(78)60-24-8-10-40-29-71(69-67-40)31-47(75)61-41(25-35-11-15-37(16-12-35)33-89(83,84)85)51(79)65-55(53(81)63-43)19-3-1-4-20-55/h11-18,29-30,41-44H,1-10,19-28,31-34H2,(H2,57,73)(H2,58,74)(H,59,77)(H,60,78)(H,61,75)(H,62,76)(H,63,81)(H,64,82)(H,65,79)(H,66,80)(H2,83,84,85)(H2,86,87,88)/t41-,42-,43-,44-/m0/s1
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n/an/an/a 1.80n/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Grb2-SH2 domain


Bioorg Med Chem Lett 16: 5265-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.004
BindingDB Entry DOI: 10.7270/Q2WM1D1P
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50193153
PNG
(({4-[(2S)-2-[(1-{[(1S)-2-carbamoyl-1-({3-[1-({[(1S...)
Show SMILES CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(CP(O)(O)=O)cc1)NC(=O)Cn1cc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(CP(O)(O)=O)cc2)NC(C)=O)nn1
Show InChI InChI=1S/C56H83N13O16P2/c1-3-4-11-26-59-49(74)44(30-46(57)71)63-54(79)56(24-9-6-10-25-56)66-52(77)43(29-38-16-20-40(21-17-38)35-87(83,84)85)62-48(73)33-69-32-41(67-68-69)13-12-27-60-50(75)45(31-47(58)72)64-53(78)55(22-7-5-8-23-55)65-51(76)42(61-36(2)70)28-37-14-18-39(19-15-37)34-86(80,81)82/h14-21,32,42-45H,3-13,22-31,33-35H2,1-2H3,(H2,57,71)(H2,58,72)(H,59,74)(H,60,75)(H,61,70)(H,62,73)(H,63,79)(H,64,78)(H,65,76)(H,66,77)(H2,80,81,82)(H2,83,84,85)/t42-,43-,44-,45-/m0/s1
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n/an/an/a 1.10n/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Grb2-SH2 domain


Bioorg Med Chem Lett 16: 5265-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.004
BindingDB Entry DOI: 10.7270/Q2WM1D1P
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50193149
PNG
(({4-[(5'R,11'S,24'R,30'S)-11',30'-bis(carbamoylmet...)
Show SMILES NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(CP(O)(O)=O)cc2)NC(=O)Cn2cc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(CCCCC3)NC(=O)[C@@H](Cc3ccc(CP(O)(O)=O)cc3)NC(=O)Cn3cc(CCCNC1=O)nn3)nn2
Show InChI InChI=1S/C56H78N16O16P2/c57-45(73)27-43-49(77)59-23-7-9-39-30-72(70-68-39)32-48(76)62-42(26-36-13-17-38(18-14-36)34-90(86,87)88)52(80)66-56(21-5-2-6-22-56)54(82)64-44(28-46(58)74)50(78)60-24-8-10-40-29-71(69-67-40)31-47(75)61-41(25-35-11-15-37(16-12-35)33-89(83,84)85)51(79)65-55(53(81)63-43)19-3-1-4-20-55/h11-18,29-30,41-44H,1-10,19-28,31-34H2,(H2,57,73)(H2,58,74)(H,59,77)(H,60,78)(H,61,75)(H,62,76)(H,63,81)(H,64,82)(H,65,79)(H,66,80)(H2,83,84,85)(H2,86,87,88)/t41-,42-,43+,44+/m1/s1
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PubMed
n/an/an/a>1.00E+3n/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Grb2-SH2 domain


Bioorg Med Chem Lett 16: 5265-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.004
BindingDB Entry DOI: 10.7270/Q2WM1D1P
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50193152
PNG
((13S,20S)-4-((S)-3-(1-(((S)-4-amino-1,4-dioxo-1-(p...)
Show SMILES NC(=O)C[C@H](NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(CP(O)(O)=O)cc1)NC(=O)CN=[N+]=[N-])C(=O)NCCCC#C
Show InChI InChI=1S/C28H39N8O8P/c1-2-3-7-14-31-25(39)22(16-23(29)37)34-27(41)28(12-5-4-6-13-28)35-26(40)21(33-24(38)17-32-36-30)15-19-8-10-20(11-9-19)18-45(42,43)44/h1,8-11,21-22H,3-7,12-18H2,(H2,29,37)(H,31,39)(H,33,38)(H,34,41)(H,35,40)(H2,42,43,44)/t21-,22-/m0/s1
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Article
PubMed
n/an/an/a>1.00E+3n/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Grb2-SH2 domain


Bioorg Med Chem Lett 16: 5265-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.004
BindingDB Entry DOI: 10.7270/Q2WM1D1P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%