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Compile Data Set for Download or QSAR

Found 12 hits of ec50 data for polymerid = 50006227   
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
GTPase KRas


(Homo sapiens (Human))
BDBM50586341
PNG
(CHEMBL5077647)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1c(F)c(N)cc(C)c1C(F)(F)F)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a 3.30n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50586342
PNG
(CHEMBL5092687)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1nc(N)cc(C)c1C(F)(F)F)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a 6n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50586343
PNG
(CHEMBL5074707)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1cc(O)cc3ccccc13)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a<6.10n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50586344
PNG
(CHEMBL5073894)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1c(F)c(N)ccc1C(F)(F)F)nc(OC[C@@H]1CCCN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a 6.60n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50539763
PNG
(Adagrasib | Mrtx-849 | Mrtx849)
Show SMILES CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C(F)=C)c1cccc2cccc(Cl)c12
Show InChI InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
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n/an/an/an/a 10n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113006
BindingDB Entry DOI: 10.7270/Q2G44VBP
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50586345
PNG
(CHEMBL5090056)
Show SMILES C[C@@H]1Cc2c(C[C@H]1c1cc(O)cc3ccccc13)nc(OC[C@@H]1C[C@H](F)CN1C)nc2N1CCN(C[C@@H]1C)C(=O)C=C |r|
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n/an/an/an/a 40n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50549221
PNG
(CHEMBL4293433)
Show SMILES Oc1cc(Cl)c(I)cc1NCC(=O)N1CCN(CC1)C(=O)C=C
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n/an/an/an/a 320n/an/an/an/a


TBA

Assay Description
Inhibition of KRas G12C mutant in human NCI-H1792 cells assessed as antiproliferative activity incubated for 3 days by CellTiter-Glo assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50139187
PNG
(4-(2-cyclohexylethyl)-23-oxo-8-oxa-1,15,17,21-tetr...)
Show SMILES O=C1CN2CCN1Cc1cc(Oc3cc(Cn4cncc4C2)ccc3C#N)ccc1CCC1CCCCC1
Show InChI InChI=1S/C31H35N5O2/c32-16-26-9-7-24-14-30(26)38-29-11-10-25(8-6-23-4-2-1-3-5-23)27(15-29)19-35-13-12-34(21-31(35)37)20-28-17-33-22-36(28)18-24/h7,9-11,14-15,17,22-23H,1-6,8,12-13,18-21H2
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Article
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n/an/an/an/a 1.07E+3n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Ki-Ras


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50586346
PNG
(CHEMBL5079099)
Show SMILES C[C@H]1CN(CCN1c1nc(OCc2cn(C)cn2)nc2C[C@H](CCc12)c1cc(O)cc2ccccc12)C(=O)C=C |r|
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n/an/an/an/a 3.00E+3n/an/an/an/a


TBA

Assay Description
Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00152
BindingDB Entry DOI: 10.7270/Q23R0XR5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Ki-Ras


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
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CHEMBL
MMDB
PC cid
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PDB
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PDB
Article
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n/an/an/an/a 1.58E+4n/an/an/an/a


TBA

Assay Description
Inhibition of KRas activation in HEK 293T-REx Flp-In cells harboring Venus-RBD-CRD/mCherry-CAAX assessed as reduction in Venus-RBD-CRD recruitment to...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens (Human))
BDBM50549220
PNG
(CHEMBL4795772)
Show SMILES CCCC(CCC)COC(=O)[C@@H](C)NP(=O)(OCCNC(=O)CCl)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2C1N=C(N)NC2=O |r,c:39,t:44|
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n/an/an/an/a 2.66E+4n/an/an/an/a


TBA

Assay Description
Inhibition of KRas G12C mutant in human H358 cells assessed as antiproliferative activity incubated for 3 days by CellTiter-Glo assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
More data for this
Ligand-Target Pair