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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'GTPase KRas' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 KRas


(Homo sapiens)
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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n/an/a 1.55E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRas (unknown origin) by nucleotide release assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens)
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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n/an/a 1.55E+5n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of full-length human KRas4B (amino acids 1 to 188)-SOS interaction assessed as inhibition of SOS-mediated nucleotide release activity


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens)
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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n/an/a 3.42E+5n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of full-length human KRas4B (amino acids 1 to 188)-SOS interaction assessed as inhibition of nucleotide exchange activity


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens)
BDBM50088363
PNG
(CHEMBL2086796)
Show SMILES O=C(Nc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1)[C@@H]1CCCN1
Show InChI InChI=1/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/s2
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n/an/an/a 3.40E+5n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to KRas (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
BDBM50088364
PNG
(CHEMBL2396993)
Show SMILES Cc1[nH]c2ccccc2c1Cc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H15N3/c1-11-13(12-6-2-3-7-14(12)18-11)10-17-19-15-8-4-5-9-16(15)20-17/h2-9,18H,10H2,1H3,(H,19,20)
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n/an/an/a 2.00E+6n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to KRas (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
BDBM50088354
PNG
(CHEMBL2086795)
Show SMILES CC[C@H](C)[C@H](N)C(=O)Nc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1
Show InChI InChI=1/C22H25N5O/c1-3-13(2)21(23)22(28)25-15-8-9-18-19(11-15)27-20(26-18)10-14-12-24-17-7-5-4-6-16(14)17/h4-9,11-13,21,24H,3,10,23H2,1-2H3,(H,25,28)(H,26,27)/t13-,21-/s2
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n/an/an/a 1.90E+5n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to KRas (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
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


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
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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n/an/an/an/a 1.07E+3n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Ki-Ras


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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n/an/an/a 6.00E+5n/an/an/an/an/a



Ruhr University of Bochum

Curated by ChEMBL


Assay Description
Binding affinity to human K-RAS by NMR analysis


Citation and Details
More data for this
Ligand-Target Pair