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PubMed code 22902659

Compile data set for download or QSAR
Found 4 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
GTPase NRas


(Homo sapiens (Human))		BDBM50421183
PNG
(CHEMBL2086789)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N(CCOc1ccc2ccccc2c1)S(=O)(=O)c1ccc(NO)cc1 |r|
Show InChI InChI=1S/C24H28N2O9S/c27-14-20-21(28)22(29)23(30)24(35-20)26(36(32,33)19-9-6-17(25-31)7-10-19)11-12-34-18-8-5-15-3-1-2-4-16(15)13-18/h1-10,13,20-25,27-31H,11-12,14H2/t20-,21-,22+,23-,24-/m1/s1
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CHEMBL
MCE
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Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of N-Ras expressed in Escherichia coli using [3H]GDP and [3H]GTP assessed as inhibition of intrinsic nucleotide exchange by scintillation ...

Bioorg Med Chem Lett 22: 5766-76 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.082
BindingDB Entry DOI: 10.7270/Q2RR20JZ
More data for this
Ligand-Target Pair
Son of sevenless homolog 1


(Homo sapiens (Human))		BDBM50421182
PNG
(CHEMBL2086797)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1C\C=C/CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r,c:11|
Show InChI InChI=1S/C92H142N22O27/c1-11-51(8)76(113-71(118)47-114-40-19-13-16-25-70(117)101-67(44-54-21-14-12-15-22-54)88(138)107-62(91(114)141)33-37-75(125)126)90(140)112-68(45-55-26-28-56(115)29-27-55)89(139)104-58(24-20-39-98-92(96)97)82(132)109-64(41-48(2)3)86(136)106-61(32-36-74(123)124)84(134)110-66(43-50(6)7)87(137)111-65(42-49(4)5)85(135)103-57(23-17-18-38-93)80(130)99-52(9)78(128)102-60(31-35-73(121)122)83(133)105-59(30-34-72(119)120)81(131)100-53(10)79(129)108-63(77(95)127)46-69(94)116/h12-15,19,21-22,26-29,48-53,57-68,76,115H,11,16-18,20,23-25,30-47,93H2,1-10H3,(H2,94,116)(H2,95,127)(H,99,130)(H,100,131)(H,101,117)(H,102,128)(H,103,135)(H,104,139)(H,105,133)(H,106,136)(H,107,138)(H,108,129)(H,109,132)(H,110,134)(H,111,137)(H,112,140)(H,113,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,96,97,98)/b19-13-/t51-,52-,53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,76-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition to His6-tagged Sos1 catalytic domain-mediated nucleotide exchange by fluorimetric assay

Bioorg Med Chem Lett 22: 5766-76 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.082
BindingDB Entry DOI: 10.7270/Q2RR20JZ
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))		BDBM50421182
PNG
(CHEMBL2086797)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1C\C=C/CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r,c:11|
Show InChI InChI=1S/C92H142N22O27/c1-11-51(8)76(113-71(118)47-114-40-19-13-16-25-70(117)101-67(44-54-21-14-12-15-22-54)88(138)107-62(91(114)141)33-37-75(125)126)90(140)112-68(45-55-26-28-56(115)29-27-55)89(139)104-58(24-20-39-98-92(96)97)82(132)109-64(41-48(2)3)86(136)106-61(32-36-74(123)124)84(134)110-66(43-50(6)7)87(137)111-65(42-49(4)5)85(135)103-57(23-17-18-38-93)80(130)99-52(9)78(128)102-60(31-35-73(121)122)83(133)105-59(30-34-72(119)120)81(131)100-53(10)79(129)108-63(77(95)127)46-69(94)116/h12-15,19,21-22,26-29,48-53,57-68,76,115H,11,16-18,20,23-25,30-47,93H2,1-10H3,(H2,94,116)(H2,95,127)(H,99,130)(H,100,131)(H,101,117)(H,102,128)(H,103,135)(H,104,139)(H,105,133)(H,106,136)(H,107,138)(H,108,129)(H,109,132)(H,110,134)(H,111,137)(H,112,140)(H,113,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,96,97,98)/b19-13-/t51-,52-,53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,76-/m0/s1
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n/an/an/a 2.80E+4n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged HRas expressed in Escherichia coli (BL21) by fluorescence polarization assay

Bioorg Med Chem Lett 22: 5766-76 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.082
BindingDB Entry DOI: 10.7270/Q2RR20JZ
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))		BDBM50421182
PNG
(CHEMBL2086797)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1C\C=C/CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r,c:11|
Show InChI InChI=1S/C92H142N22O27/c1-11-51(8)76(113-71(118)47-114-40-19-13-16-25-70(117)101-67(44-54-21-14-12-15-22-54)88(138)107-62(91(114)141)33-37-75(125)126)90(140)112-68(45-55-26-28-56(115)29-27-55)89(139)104-58(24-20-39-98-92(96)97)82(132)109-64(41-48(2)3)86(136)106-61(32-36-74(123)124)84(134)110-66(43-50(6)7)87(137)111-65(42-49(4)5)85(135)103-57(23-17-18-38-93)80(130)99-52(9)78(128)102-60(31-35-73(121)122)83(133)105-59(30-34-72(119)120)81(131)100-53(10)79(129)108-63(77(95)127)46-69(94)116/h12-15,19,21-22,26-29,48-53,57-68,76,115H,11,16-18,20,23-25,30-47,93H2,1-10H3,(H2,94,116)(H2,95,127)(H,99,130)(H,100,131)(H,101,117)(H,102,128)(H,103,135)(H,104,139)(H,105,133)(H,106,136)(H,107,138)(H,108,129)(H,109,132)(H,110,134)(H,111,137)(H,112,140)(H,113,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,96,97,98)/b19-13-/t51-,52-,53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,76-/m0/s1
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PubMed
n/an/an/a 1.58E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged HRas-GDP expressed in Escherichia coli (BL21) by fluorescence polarization assay

Bioorg Med Chem Lett 22: 5766-76 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.082
BindingDB Entry DOI: 10.7270/Q2RR20JZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%