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Compile Data Set for Download or QSAR

Found 30 hits of ic50 data for polymerid = 50006227   
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 KRas


(Homo sapiens (Human))
BDBM50242325
PNG
(CHEMBL4072295)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C108H182N44O25S2/c1-8-56(6)81-98(175)146-74(51-153)93(170)143-71(48-58-29-33-60(155)34-30-58)91(168)145-73(50-79(157)158)99(176)151-45-18-28-78(151)96(173)149-80(55(4)5)97(174)147-75(94(171)141-68(25-15-43-132-107(122)123)88(165)139-66(23-13-41-130-105(118)119)86(163)137-64(21-11-39-128-103(114)115)84(161)135-62(82(109)159)19-9-37-126-101(110)111)52-178-179-53-76(100(177)152-46-17-27-77(152)95(172)144-70(47-54(2)3)90(167)142-72(92(169)150-81)49-59-31-35-61(156)36-32-59)148-89(166)69(26-16-44-133-108(124)125)140-87(164)67(24-14-42-131-106(120)121)138-85(162)65(22-12-40-129-104(116)117)136-83(160)63(134-57(7)154)20-10-38-127-102(112)113/h29-36,54-56,62-78,80-81,153,155-156H,8-28,37-53H2,1-7H3,(H2,109,159)(H,134,154)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,165)(H,140,164)(H,141,171)(H,142,167)(H,143,170)(H,144,172)(H,145,168)(H,146,175)(H,147,174)(H,148,166)(H,149,173)(H,150,169)(H,157,158)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)/t56-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242347
PNG
(CHEMBL4082777)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C108H182N44O25S2/c1-8-56(6)81-98(175)146-74(51-153)93(170)143-71(48-58-29-33-60(155)34-30-58)91(168)145-73(50-79(157)158)99(176)151-45-18-28-78(151)96(173)149-80(55(4)5)97(174)147-75(94(171)141-68(25-15-43-132-107(122)123)88(165)139-66(23-13-41-130-105(118)119)86(163)137-64(21-11-39-128-103(114)115)84(161)135-62(82(109)159)19-9-37-126-101(110)111)52-178-179-53-76(100(177)152-46-17-27-77(152)95(172)144-70(47-54(2)3)90(167)142-72(92(169)150-81)49-59-31-35-61(156)36-32-59)148-89(166)69(26-16-44-133-108(124)125)140-87(164)67(24-14-42-131-106(120)121)138-85(162)65(22-12-40-129-104(116)117)136-83(160)63(134-57(7)154)20-10-38-127-102(112)113/h29-36,54-56,62-78,80-81,153,155-156H,8-28,37-53H2,1-7H3,(H2,109,159)(H,134,154)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,165)(H,140,164)(H,141,171)(H,142,167)(H,143,170)(H,144,172)(H,145,168)(H,146,175)(H,147,174)(H,148,166)(H,149,173)(H,150,169)(H,157,158)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)/t56-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 82n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242340
PNG
(CHEMBL4070657)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C106H178N44O25S2/c1-7-54(4)79-96(173)145-73(50-151)92(169)142-70(47-57-28-32-59(153)33-29-57)90(167)144-72(49-78(155)156)97(174)149-44-16-26-76(149)94(171)132-55(5)81(158)146-74(93(170)140-67(24-14-42-130-105(120)121)87(164)138-65(22-12-40-128-103(116)117)85(162)136-63(20-10-38-126-101(112)113)83(160)134-61(80(107)157)18-8-36-124-99(108)109)51-176-177-52-75(98(175)150-45-17-27-77(150)95(172)143-69(46-53(2)3)89(166)141-71(91(168)148-79)48-58-30-34-60(154)35-31-58)147-88(165)68(25-15-43-131-106(122)123)139-86(163)66(23-13-41-129-104(118)119)137-84(161)64(21-11-39-127-102(114)115)135-82(159)62(133-56(6)152)19-9-37-125-100(110)111/h28-35,53-55,61-77,79,151,153-154H,7-27,36-52H2,1-6H3,(H2,107,157)(H,132,171)(H,133,152)(H,134,160)(H,135,159)(H,136,162)(H,137,161)(H,138,164)(H,139,163)(H,140,170)(H,141,166)(H,142,169)(H,143,172)(H,144,167)(H,145,173)(H,146,158)(H,147,165)(H,148,168)(H,155,156)(H4,108,109,124)(H4,110,111,125)(H4,112,113,126)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)(H4,122,123,131)/t54-,55-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,79-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 105n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242326
PNG
(CHEMBL4100766)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(N)=O)NC(C)=O
Show InChI InChI=1/C60H86N12O17S2/c1-8-32(6)49-58(87)67-42(27-73)54(83)64-39(24-34-13-17-36(75)18-14-34)52(81)66-41(26-47(77)78)59(88)71-21-10-12-46(71)56(85)69-48(31(4)5)57(86)68-43(50(61)79)28-90-91-29-44(62-33(7)74)60(89)72-22-9-11-45(72)55(84)65-38(23-30(2)3)51(80)63-40(53(82)70-49)25-35-15-19-37(76)20-16-35/h13-20,30-32,38-46,48-49,73,75-76H,8-12,21-29H2,1-7H3,(H2,61,79)(H,62,74)(H,63,80)(H,64,83)(H,65,84)(H,66,81)(H,67,87)(H,68,86)(H,69,85)(H,70,82)(H,77,78)/t32-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 142n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496836
PNG
(CHEMBL3218638)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Show InChI InChI=1S/C70H102FN19O14/c1-40(2)35-53-66(103)104-39-70(3,4)57(94)65(102)90-34-9-8-18-54(90)64(101)82-45(26-21-41-13-6-5-7-14-41)38-56(93)83-50(29-30-55(72)92)61(98)85-48(16-11-32-80-68(75)76)59(96)87-52(36-42-19-24-44(71)25-20-42)63(100)88-51(37-43-22-27-46(91)28-23-43)62(99)86-47(15-10-31-79-67(73)74)58(95)84-49(60(97)89-53)17-12-33-81-69(77)78/h5-7,13-14,19-20,22-25,27-28,40,45,47-54,91H,8-12,15-18,21,26,29-39H2,1-4H3,(H2,72,92)(H,82,101)(H,83,93)(H,84,95)(H,85,98)(H,86,99)(H,87,96)(H,88,100)(H,89,97)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t45-,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 200n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242332
PNG
(CHEMBL4083770)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C106H180N44O25S2/c1-9-54(6)79-97(174)145-73(49-151)93(170)142-70(46-57-28-32-59(153)33-29-57)91(168)143-72(48-77(155)156)89(166)132-55(7)81(158)148-78(53(4)5)96(173)146-74(94(171)140-67(25-16-42-130-105(120)121)87(164)138-65(23-14-40-128-103(116)117)85(162)136-63(21-12-38-126-101(112)113)83(160)134-61(80(107)157)19-10-36-124-99(108)109)50-176-177-51-75(98(175)150-44-18-27-76(150)95(172)144-69(45-52(2)3)90(167)141-71(92(169)149-79)47-58-30-34-60(154)35-31-58)147-88(165)68(26-17-43-131-106(122)123)139-86(163)66(24-15-41-129-104(118)119)137-84(161)64(22-13-39-127-102(114)115)135-82(159)62(133-56(8)152)20-11-37-125-100(110)111/h28-35,52-55,61-76,78-79,151,153-154H,9-27,36-51H2,1-8H3,(H2,107,157)(H,132,166)(H,133,152)(H,134,160)(H,135,159)(H,136,162)(H,137,161)(H,138,164)(H,139,163)(H,140,171)(H,141,167)(H,142,170)(H,143,168)(H,144,172)(H,145,174)(H,146,173)(H,147,165)(H,148,158)(H,149,169)(H,155,156)(H4,108,109,124)(H4,110,111,125)(H4,112,113,126)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)(H4,122,123,131)/t54-,55-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 216n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242341
PNG
(CHEMBL4091553)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C109H184N44O25S2/c1-8-57(6)82-99(176)147-75(51-154)94(171)144-72(48-59-29-33-61(156)34-30-59)92(169)146-74(50-80(158)159)100(177)152-45-18-28-79(152)97(174)150-81(56(4)5)98(175)148-76(95(172)142-69(25-15-43-133-108(123)124)89(166)140-67(23-13-41-131-106(119)120)87(164)138-65(21-11-39-129-104(115)116)85(162)136-63(83(110)160)19-9-37-127-102(111)112)52-179-54-180-53-77(101(178)153-46-17-27-78(153)96(173)145-71(47-55(2)3)91(168)143-73(93(170)151-82)49-60-31-35-62(157)36-32-60)149-90(167)70(26-16-44-134-109(125)126)141-88(165)68(24-14-42-132-107(121)122)139-86(163)66(22-12-40-130-105(117)118)137-84(161)64(135-58(7)155)20-10-38-128-103(113)114/h29-36,55-57,63-79,81-82,154,156-157H,8-28,37-54H2,1-7H3,(H2,110,160)(H,135,155)(H,136,162)(H,137,161)(H,138,164)(H,139,163)(H,140,166)(H,141,165)(H,142,172)(H,143,168)(H,144,171)(H,145,173)(H,146,169)(H,147,176)(H,148,175)(H,149,167)(H,150,174)(H,151,170)(H,158,159)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t57-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 439n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242358
PNG
(CHEMBL4081270)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C110H186N44O25S2/c1-8-58(6)83-100(177)148-76(53-155)95(172)145-73(50-60-29-33-62(157)34-30-60)93(170)147-75(52-81(159)160)101(178)153-45-18-28-80(153)98(175)151-82(57(4)5)99(176)149-77(96(173)143-70(25-15-43-134-109(124)125)90(167)141-68(23-13-41-132-107(120)121)88(165)139-66(21-11-39-130-105(116)117)86(163)137-64(84(111)161)19-9-37-128-103(112)113)54-180-47-48-181-55-78(102(179)154-46-17-27-79(154)97(174)146-72(49-56(2)3)92(169)144-74(94(171)152-83)51-61-31-35-63(158)36-32-61)150-91(168)71(26-16-44-135-110(126)127)142-89(166)69(24-14-42-133-108(122)123)140-87(164)67(22-12-40-131-106(118)119)138-85(162)65(136-59(7)156)20-10-38-129-104(114)115/h29-36,56-58,64-80,82-83,155,157-158H,8-28,37-55H2,1-7H3,(H2,111,161)(H,136,156)(H,137,163)(H,138,162)(H,139,165)(H,140,164)(H,141,167)(H,142,166)(H,143,173)(H,144,169)(H,145,172)(H,146,174)(H,147,170)(H,148,177)(H,149,176)(H,150,168)(H,151,175)(H,152,171)(H,159,160)(H4,112,113,128)(H4,114,115,129)(H4,116,117,130)(H4,118,119,131)(H4,120,121,132)(H4,122,123,133)(H4,124,125,134)(H4,126,127,135)/t58-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,83-/s2
PDB
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n/an/a 655n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496837
PNG
(CHEMBL3218641)
Show SMILES CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Show InChI InChI=1S/C74H104FN19O13/c1-4-5-20-55-70(106)107-43-74(2,3)61(97)69(105)94-38-12-11-24-58(94)68(104)86-50(32-28-44-16-7-6-8-17-44)42-60(96)87-54(33-34-59(76)95)65(101)89-51(21-13-35-83-71(77)78)62(98)88-52(22-14-36-84-72(79)80)63(99)93-57(41-46-25-29-47-18-9-10-19-48(47)39-46)66(102)90-53(23-15-37-85-73(81)82)64(100)92-56(67(103)91-55)40-45-26-30-49(75)31-27-45/h6-10,16-19,25-27,29-31,39,50-58H,4-5,11-15,20-24,28,32-38,40-43H2,1-3H3,(H2,76,95)(H,86,104)(H,87,96)(H,88,98)(H,89,101)(H,90,102)(H,91,103)(H,92,100)(H,93,99)(H4,77,78,83)(H4,79,80,84)(H4,81,82,85)/t50-,51+,52+,53+,54+,55-,56+,57-,58+/m1/s1
PDB
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n/an/a 700n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242327
PNG
(CHEMBL4075048)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C106H180N44O25S2/c1-9-54(6)79-97(174)145-73(49-151)92(169)143-70(46-57-28-32-59(153)33-29-57)90(167)144-72(48-77(155)156)98(175)150-44-18-27-76(150)95(172)148-78(53(4)5)96(173)147-75(94(171)140-67(25-16-42-130-105(120)121)87(164)138-65(23-14-40-128-103(116)117)85(162)136-63(21-12-38-126-101(112)113)83(160)134-61(80(107)157)19-10-36-124-99(108)109)51-177-176-50-74(93(170)132-55(7)81(158)141-69(45-52(2)3)89(166)142-71(91(168)149-79)47-58-30-34-60(154)35-31-58)146-88(165)68(26-17-43-131-106(122)123)139-86(163)66(24-15-41-129-104(118)119)137-84(161)64(22-13-39-127-102(114)115)135-82(159)62(133-56(8)152)20-11-37-125-100(110)111/h28-35,52-55,61-76,78-79,151,153-154H,9-27,36-51H2,1-8H3,(H2,107,157)(H,132,170)(H,133,152)(H,134,160)(H,135,159)(H,136,162)(H,137,161)(H,138,164)(H,139,163)(H,140,171)(H,141,158)(H,142,166)(H,143,169)(H,144,167)(H,145,174)(H,146,165)(H,147,173)(H,148,172)(H,149,168)(H,155,156)(H4,108,109,124)(H4,110,111,125)(H4,112,113,126)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)(H4,122,123,131)/t54-,55-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-/s2
PDB
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n/an/a 763n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242330
PNG
(CHEMBL4081818)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C108H182N44O24S2/c1-9-56(6)81-98(174)134-57(7)83(159)143-72(49-59-30-34-61(154)35-31-59)92(168)146-74(51-79(156)157)99(175)151-46-19-29-78(151)96(172)149-80(55(4)5)97(173)147-75(94(170)142-69(26-16-44-132-107(122)123)89(165)140-67(24-14-42-130-105(118)119)87(163)138-65(22-12-40-128-103(114)115)85(161)136-63(82(109)158)20-10-38-126-101(110)111)52-177-178-53-76(100(176)152-47-18-28-77(152)95(171)145-71(48-54(2)3)91(167)144-73(93(169)150-81)50-60-32-36-62(155)37-33-60)148-90(166)70(27-17-45-133-108(124)125)141-88(164)68(25-15-43-131-106(120)121)139-86(162)66(23-13-41-129-104(116)117)137-84(160)64(135-58(8)153)21-11-39-127-102(112)113/h30-37,54-57,63-78,80-81,154-155H,9-29,38-53H2,1-8H3,(H2,109,158)(H,134,174)(H,135,153)(H,136,161)(H,137,160)(H,138,163)(H,139,162)(H,140,165)(H,141,164)(H,142,170)(H,143,159)(H,144,167)(H,145,171)(H,146,168)(H,147,173)(H,148,166)(H,149,172)(H,150,169)(H,156,157)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)/t56-,57-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/s2
PDB
MMDB

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n/an/a 764n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496845
PNG
(CHEMBL3218642)
Show SMILES CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
Show InChI InChI=1S/C77H103N19O13/c1-77(2)46-109-73(108)60(43-49-23-10-5-11-24-49)95-67(102)56(29-18-39-87-76(83)84)92-70(105)59(44-50-31-33-51-25-12-13-26-52(51)41-50)94-66(101)55(28-17-38-86-75(81)82)91-69(104)58(42-48-21-8-4-9-22-48)93-65(100)54(27-16-37-85-74(79)80)90-68(103)57(35-36-62(78)97)89-63(98)45-53(34-32-47-19-6-3-7-20-47)88-71(106)61-30-14-15-40-96(61)72(107)64(77)99/h3-13,19-26,31,33,41,53-61H,14-18,27-30,32,34-40,42-46H2,1-2H3,(H2,78,97)(H,88,106)(H,89,98)(H,90,103)(H,91,104)(H,92,105)(H,93,100)(H,94,101)(H,95,102)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t53-,54+,55+,56+,57+,58-,59-,60+,61+/m1/s1
PDB
MMDB

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n/an/a 1.10E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496838
PNG
(CHEMBL3218635)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Show InChI InChI=1S/C67H94FN17O15/c1-37(2)54-64(99)100-36-67(3,4)55(90)63(98)85-31-9-8-16-50(85)62(97)77-42(24-19-38-12-6-5-7-13-38)34-53(89)78-46(27-28-51(69)87)58(93)81-48(33-40-20-25-43(86)26-21-40)60(95)82-47(32-39-17-22-41(68)23-18-39)59(94)80-44(14-10-29-75-65(71)72)56(91)79-45(15-11-30-76-66(73)74)57(92)83-49(35-52(70)88)61(96)84-54/h5-7,12-13,17-18,20-23,25-26,37,42,44-50,54,86H,8-11,14-16,19,24,27-36H2,1-4H3,(H2,69,87)(H2,70,88)(H,77,97)(H,78,89)(H,79,91)(H,80,94)(H,81,93)(H,82,95)(H,83,92)(H,84,96)(H4,71,72,75)(H4,73,74,76)/t42-,44+,45+,46+,47+,48+,49-,50+,54+/m1/s1
PDB
MMDB

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n/an/a 1.20E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242329
PNG
(CHEMBL4063829)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C102H178N44O24S2/c1-9-52(6)75-92(168)140-68(47-147)87(163)137-66(45-55-30-32-56(149)33-31-55)86(162)139-67(46-73(150)151)93(169)145-42-19-29-72(145)90(166)143-74(51(4)5)91(167)141-69(88(164)136-63(26-16-40-126-101(116)117)83(159)134-61(24-14-38-124-99(112)113)81(157)132-59(22-12-36-122-97(108)109)79(155)130-57(76(103)152)20-10-34-120-95(104)105)48-171-172-49-70(94(170)146-43-18-28-71(146)89(165)138-65(44-50(2)3)85(161)128-53(7)77(153)144-75)142-84(160)64(27-17-41-127-102(118)119)135-82(158)62(25-15-39-125-100(114)115)133-80(156)60(23-13-37-123-98(110)111)131-78(154)58(129-54(8)148)21-11-35-121-96(106)107/h30-33,50-53,57-72,74-75,147,149H,9-29,34-49H2,1-8H3,(H2,103,152)(H,128,161)(H,129,148)(H,130,155)(H,131,154)(H,132,157)(H,133,156)(H,134,159)(H,135,158)(H,136,164)(H,137,163)(H,138,165)(H,139,162)(H,140,168)(H,141,167)(H,142,160)(H,143,166)(H,144,153)(H,150,151)(H4,104,105,120)(H4,106,107,121)(H4,108,109,122)(H4,110,111,123)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)/t52-,53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-/s2
PDB
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n/an/a 1.73E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496844
PNG
(CHEMBL3218637)
Show SMILES CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
Show InChI InChI=1S/C72H92N14O14/c1-72(2)43-100-70(99)57(39-45-17-7-4-8-18-45)85-64(93)52(22-14-35-77-71(75)76)81-61(90)42-78-63(92)55(38-46-26-30-51(87)31-27-46)83-67(96)56(40-47-24-28-48-19-9-10-20-49(48)37-47)84-65(94)53(21-13-34-73)82-66(95)54(32-33-59(74)88)80-60(89)41-50(29-25-44-15-5-3-6-16-44)79-68(97)58-23-11-12-36-86(58)69(98)62(72)91/h3-10,15-20,24,26-28,30-31,37,50,52-58,87H,11-14,21-23,25,29,32-36,38-43,73H2,1-2H3,(H2,74,88)(H,78,92)(H,79,97)(H,80,89)(H,81,90)(H,82,95)(H,83,96)(H,84,94)(H,85,93)(H4,75,76,77)/t50-,52+,53+,54+,55+,56-,57+,58+/m1/s1
PDB
MMDB

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n/an/a 1.80E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496842
PNG
(CHEMBL3218643)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O)C(C)C
Show InChI InChI=1S/C67H98N16O13/c1-38(2)33-50-64(95)96-37-67(6,7)55(86)63(94)83-32-14-13-23-51(83)61(92)76-45(27-25-41-17-9-8-10-18-41)36-53(85)77-48(28-29-52(68)84)57(88)75-40(5)56(87)78-47(22-16-31-74-66(71)72)59(90)82-54(39(3)4)62(93)79-46(21-15-30-73-65(69)70)58(89)80-49(60(91)81-50)35-42-24-26-43-19-11-12-20-44(43)34-42/h8-12,17-20,24,26,34,38-40,45-51,54H,13-16,21-23,25,27-33,35-37H2,1-7H3,(H2,68,84)(H,75,88)(H,76,92)(H,77,85)(H,78,87)(H,79,93)(H,80,89)(H,81,91)(H,82,90)(H4,69,70,73)(H4,71,72,74)/t40-,45+,46-,47-,48-,49+,50-,51-,54+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242342
PNG
(CHEMBL4099289)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCCCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C111H188N44O25S2/c1-8-59(6)84-101(178)149-77(54-156)96(173)146-74(51-61-30-34-63(158)35-31-61)94(171)148-76(53-82(160)161)102(179)154-46-18-29-81(154)99(176)152-83(58(4)5)100(177)150-78(97(174)144-71(26-15-44-135-110(125)126)91(168)142-69(24-13-42-133-108(121)122)89(166)140-67(22-11-40-131-106(117)118)87(164)138-65(85(112)162)20-9-38-129-104(113)114)55-181-48-19-49-182-56-79(103(180)155-47-17-28-80(155)98(175)147-73(50-57(2)3)93(170)145-75(95(172)153-84)52-62-32-36-64(159)37-33-62)151-92(169)72(27-16-45-136-111(127)128)143-90(167)70(25-14-43-134-109(123)124)141-88(165)68(23-12-41-132-107(119)120)139-86(163)66(137-60(7)157)21-10-39-130-105(115)116/h30-37,57-59,65-81,83-84,156,158-159H,8-29,38-56H2,1-7H3,(H2,112,162)(H,137,157)(H,138,164)(H,139,163)(H,140,166)(H,141,165)(H,142,168)(H,143,167)(H,144,174)(H,145,170)(H,146,173)(H,147,175)(H,148,171)(H,149,178)(H,150,177)(H,151,169)(H,152,176)(H,153,172)(H,160,161)(H4,113,114,129)(H4,115,116,130)(H4,117,118,131)(H4,119,120,132)(H4,121,122,133)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)/t59-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-/s2
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n/an/a 2.01E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496843
PNG
(CHEMBL3218644)
Show SMILES C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C61H83N13O15/c1-35-52(81)72-45(31-38-16-9-6-10-17-38)59(88)89-34-61(3,4)51(80)58(87)74-29-12-11-19-46(74)56(85)68-40(23-20-37-14-7-5-8-15-37)32-48(78)69-43(26-27-47(62)77)53(82)66-33-49(79)73-50(36(2)75)57(86)70-42(18-13-28-65-60(63)64)54(83)71-44(55(84)67-35)30-39-21-24-41(76)25-22-39/h5-10,14-17,21-22,24-25,35-36,40,42-46,50,75-76H,11-13,18-20,23,26-34H2,1-4H3,(H2,62,77)(H,66,82)(H,67,84)(H,68,85)(H,69,78)(H,70,86)(H,71,83)(H,72,81)(H,73,79)(H4,63,64,65)/t35-,36-,40+,42-,43-,44-,45-,46-,50+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242343
PNG
(CHEMBL4089137)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC2=C(SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C(=O)NC2=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C112H183N45O27S2/c1-8-56(6)81-100(180)150-74(51-158)95(175)147-71(48-58-29-33-60(160)34-30-58)93(173)149-73(50-79(162)163)103(183)156-45-18-28-78(156)98(178)153-80(55(4)5)99(179)151-75(96(176)145-68(25-15-43-136-111(126)127)90(170)143-66(23-13-41-134-109(122)123)88(168)141-64(21-11-39-132-107(118)119)86(166)139-62(84(113)164)19-9-37-130-105(114)115)52-185-82-83(102(182)155-101(82)181)186-53-76(104(184)157-46-17-27-77(157)97(177)148-70(47-54(2)3)92(172)146-72(94(174)154-81)49-59-31-35-61(161)36-32-59)152-91(171)69(26-16-44-137-112(128)129)144-89(169)67(24-14-42-135-110(124)125)142-87(167)65(22-12-40-133-108(120)121)140-85(165)63(138-57(7)159)20-10-38-131-106(116)117/h29-36,54-56,62-78,80-81,158,160-161H,8-28,37-53H2,1-7H3,(H2,113,164)(H,138,159)(H,139,166)(H,140,165)(H,141,168)(H,142,167)(H,143,170)(H,144,169)(H,145,176)(H,146,172)(H,147,175)(H,148,177)(H,149,173)(H,150,180)(H,151,179)(H,152,171)(H,153,178)(H,154,174)(H,162,163)(H4,114,115,130)(H4,116,117,131)(H4,118,119,132)(H4,120,121,133)(H4,122,123,134)(H4,124,125,135)(H4,126,127,136)(H4,128,129,137)(H,155,181,182)/t56-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/s2
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n/an/a 3.92E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242331
PNG
(CHEMBL4062018)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C102H178N44O24S2/c1-9-52(6)75-92(168)140-68(47-147)87(163)128-53(7)77(153)139-67(46-73(150)151)93(169)145-42-19-29-72(145)90(166)143-74(51(4)5)91(167)141-69(88(164)136-63(26-16-40-126-101(116)117)83(159)134-61(24-14-38-124-99(112)113)81(157)132-59(22-12-36-122-97(108)109)79(155)130-57(76(103)152)20-10-34-120-95(104)105)48-171-172-49-70(94(170)146-43-18-28-71(146)89(165)138-65(44-50(2)3)85(161)137-66(86(162)144-75)45-55-30-32-56(149)33-31-55)142-84(160)64(27-17-41-127-102(118)119)135-82(158)62(25-15-39-125-100(114)115)133-80(156)60(23-13-37-123-98(110)111)131-78(154)58(129-54(8)148)21-11-35-121-96(106)107/h30-33,50-53,57-72,74-75,147,149H,9-29,34-49H2,1-8H3,(H2,103,152)(H,128,163)(H,129,148)(H,130,155)(H,131,154)(H,132,157)(H,133,156)(H,134,159)(H,135,158)(H,136,164)(H,137,161)(H,138,165)(H,139,153)(H,140,168)(H,141,167)(H,142,160)(H,143,166)(H,144,162)(H,150,151)(H4,104,105,120)(H4,106,107,121)(H4,108,109,122)(H4,110,111,123)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)/t52-,53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-/s2
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n/an/a 4.19E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496841
PNG
(CHEMBL3218640)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O)c1ccccc1
Show InChI InChI=1S/C66H89N11O15/c1-40(2)36-49-65(91)92-39-66(3,4)56(82)64(90)77-34-15-14-25-50(77)60(86)69-44(28-27-41-18-8-5-9-19-41)38-53(79)70-47(29-31-52(68)78)63(89)76-35-17-26-51(76)61(87)71-45(24-16-33-67)57(83)73-48(37-42-20-10-6-11-21-42)59(85)75-55(43-22-12-7-13-23-43)62(88)72-46(58(84)74-49)30-32-54(80)81/h5-13,18-23,40,44-51,55H,14-17,24-39,67H2,1-4H3,(H2,68,78)(H,69,86)(H,70,79)(H,71,87)(H,72,88)(H,73,83)(H,74,84)(H,75,85)(H,80,81)/t44-,45+,46+,47+,48-,49+,50+,51+,55+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496840
PNG
(CHEMBL3218639)
Show SMILES CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
Show InChI InChI=1S/C75H93N13O15/c1-75(2)45-103-73(102)59(43-48-20-10-5-11-21-48)86-65(94)54(22-14-37-79-74(77)78)82-67(96)57(41-49-26-31-52(89)32-27-49)84-70(99)61-24-15-39-87(61)71(100)58(42-50-28-33-53(90)34-29-50)85-68(97)56(40-47-18-8-4-9-19-47)83-66(95)55(35-36-62(76)91)81-63(92)44-51(30-25-46-16-6-3-7-17-46)80-69(98)60-23-12-13-38-88(60)72(101)64(75)93/h3-11,16-21,26-29,31-34,51,54-61,89-90H,12-15,22-25,30,35-45H2,1-2H3,(H2,76,91)(H,80,98)(H,81,92)(H,82,96)(H,83,95)(H,84,99)(H,85,97)(H,86,94)(H4,77,78,79)/t51-,54+,55+,56-,57+,58+,59+,60+,61+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50496839
PNG
(CHEMBL3218636)
Show SMILES CCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Show InChI InChI=1S/C81H103FN14O13/c1-4-5-24-63-79(108)109-49-81(2,3)70(99)78(107)96-42-16-14-27-67(96)77(106)88-59(37-32-50-18-7-6-8-19-50)48-69(98)89-62(38-39-68(84)97)73(102)93-64(45-51-30-35-58(82)36-31-51)74(103)91-61(26-17-41-87-80(85)86)71(100)90-60(25-13-15-40-83)72(101)94-66(47-53-29-34-55-21-10-12-23-57(55)44-53)76(105)95-65(75(104)92-63)46-52-28-33-54-20-9-11-22-56(54)43-52/h6-12,18-23,28-31,33-36,43-44,59-67H,4-5,13-17,24-27,32,37-42,45-49,83H2,1-3H3,(H2,84,97)(H,88,106)(H,89,98)(H,90,100)(H,91,103)(H,92,104)(H,93,102)(H,94,101)(H,95,105)(H4,85,86,87)/t59-,60-,61+,62+,63-,64+,65-,66-,67+/m1/s1
PDB
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight ...


Medchemcomm 4: 378-382 (2013)

More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242344
PNG
(CHEMBL4060952)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2ccccc2CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C116H190N44O25S2/c1-8-62(6)89-106(183)154-82(55-161)101(178)151-79(52-64-33-37-68(163)38-34-64)99(176)153-81(54-87(165)166)107(184)159-49-20-32-86(159)104(181)157-88(61(4)5)105(182)155-83(102(179)149-76(29-17-47-140-115(130)131)96(173)147-74(27-15-45-138-113(126)127)94(171)145-72(25-13-43-136-111(122)123)92(169)143-70(90(117)167)23-11-41-134-109(118)119)58-186-56-66-21-9-10-22-67(66)57-187-59-84(108(185)160-50-19-31-85(160)103(180)152-78(51-60(2)3)98(175)150-80(100(177)158-89)53-65-35-39-69(164)40-36-65)156-97(174)77(30-18-48-141-116(132)133)148-95(172)75(28-16-46-139-114(128)129)146-93(170)73(26-14-44-137-112(124)125)144-91(168)71(142-63(7)162)24-12-42-135-110(120)121/h9-10,21-22,33-40,60-62,70-86,88-89,161,163-164H,8,11-20,23-32,41-59H2,1-7H3,(H2,117,167)(H,142,162)(H,143,169)(H,144,168)(H,145,171)(H,146,170)(H,147,173)(H,148,172)(H,149,179)(H,150,175)(H,151,178)(H,152,180)(H,153,176)(H,154,183)(H,155,182)(H,156,174)(H,157,181)(H,158,177)(H,165,166)(H4,118,119,134)(H4,120,121,135)(H4,122,123,136)(H4,124,125,137)(H4,126,127,138)(H4,128,129,139)(H4,130,131,140)(H4,132,133,141)/t62-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89-/s2
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n/an/a 3.10E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242350
PNG
(CHEMBL4075783)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C105H176N44O25S2/c1-52(2)45-68-89(166)140-69(46-56-27-31-58(152)32-28-56)88(165)131-54(5)80(157)144-72(49-150)91(168)141-70(47-57-29-33-59(153)34-30-57)90(167)143-71(48-77(154)155)96(173)148-43-16-26-76(148)94(171)147-78(53(3)4)95(172)145-73(92(169)139-66(23-13-41-129-104(119)120)86(163)137-64(21-11-39-127-102(115)116)84(161)135-62(19-9-37-125-100(111)112)82(159)133-60(79(106)156)17-7-35-123-98(107)108)50-175-176-51-74(97(174)149-44-15-25-75(149)93(170)142-68)146-87(164)67(24-14-42-130-105(121)122)138-85(162)65(22-12-40-128-103(117)118)136-83(160)63(20-10-38-126-101(113)114)134-81(158)61(132-55(6)151)18-8-36-124-99(109)110/h27-34,52-54,60-76,78,150,152-153H,7-26,35-51H2,1-6H3,(H2,106,156)(H,131,165)(H,132,151)(H,133,159)(H,134,158)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,169)(H,140,166)(H,141,168)(H,142,170)(H,143,167)(H,144,157)(H,145,172)(H,146,164)(H,147,171)(H,154,155)(H4,107,108,123)(H4,109,110,124)(H4,111,112,125)(H4,113,114,126)(H4,115,116,127)(H4,117,118,128)(H4,119,120,129)(H4,121,122,130)/t54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-/s2
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n/an/a 3.93E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242351
PNG
(CHEMBL4074790)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C107H182N44O23S2/c1-9-56(6)80-97(172)145-74(51-152)92(167)143-72(49-59-30-34-61(154)35-31-59)89(164)133-57(7)98(173)150-46-18-29-78(150)95(170)148-79(55(4)5)96(171)146-75(93(168)141-69(26-16-44-131-106(121)122)87(162)139-67(24-14-42-129-104(117)118)85(160)137-65(22-12-40-127-102(113)114)83(158)135-63(81(108)156)20-10-38-125-100(109)110)52-175-176-53-76(99(174)151-47-19-28-77(151)94(169)144-71(48-54(2)3)90(165)142-73(91(166)149-80)50-60-32-36-62(155)37-33-60)147-88(163)70(27-17-45-132-107(123)124)140-86(161)68(25-15-43-130-105(119)120)138-84(159)66(23-13-41-128-103(115)116)136-82(157)64(134-58(8)153)21-11-39-126-101(111)112/h30-37,54-57,63-80,152,154-155H,9-29,38-53H2,1-8H3,(H2,108,156)(H,133,164)(H,134,153)(H,135,158)(H,136,157)(H,137,160)(H,138,159)(H,139,162)(H,140,161)(H,141,168)(H,142,165)(H,143,167)(H,144,169)(H,145,172)(H,146,171)(H,147,163)(H,148,170)(H,149,166)(H4,109,110,125)(H4,111,112,126)(H4,113,114,127)(H4,115,116,128)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)/t56-,57-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/s2
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n/an/a 6.50E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50242328
PNG
(CHEMBL4084139)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show InChI InChI=1/C105H176N44O25S2/c1-7-53(4)78-95(172)143-71(49-150)90(167)141-68(46-56-28-32-58(152)33-29-56)88(165)142-70(48-76(154)155)96(173)148-44-17-27-75(148)93(170)146-77(52(2)3)94(171)144-72(91(168)139-66(24-14-42-129-104(119)120)86(163)137-64(22-12-40-127-102(115)116)84(161)135-62(20-10-38-125-100(111)112)82(159)133-60(79(106)156)18-8-36-123-98(107)108)50-175-176-51-73(97(174)149-45-16-26-74(149)92(169)131-54(5)80(157)140-69(89(166)147-78)47-57-30-34-59(153)35-31-57)145-87(164)67(25-15-43-130-105(121)122)138-85(162)65(23-13-41-128-103(117)118)136-83(160)63(21-11-39-126-101(113)114)134-81(158)61(132-55(6)151)19-9-37-124-99(109)110/h28-35,52-54,60-75,77-78,150,152-153H,7-27,36-51H2,1-6H3,(H2,106,156)(H,131,169)(H,132,151)(H,133,159)(H,134,158)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,168)(H,140,157)(H,141,167)(H,142,165)(H,143,172)(H,144,171)(H,145,164)(H,146,170)(H,147,166)(H,154,155)(H4,107,108,123)(H4,109,110,124)(H4,111,112,125)(H4,113,114,126)(H4,115,116,127)(H4,117,118,128)(H4,119,120,129)(H4,121,122,130)/t53-,54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...


Bioorg Med Chem Lett 27: 2757-2761 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.063
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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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


Bioorg Med Chem Lett 25: 2461-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.089
BindingDB Entry DOI: 10.7270/Q2SF2XVC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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


J Med Chem 56: 5219-30 (2014)


Article DOI: 10.1021/jm3017706
BindingDB Entry DOI: 10.7270/Q2GB25F2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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


J Med Chem 56: 5219-30 (2014)


Article DOI: 10.1021/jm3017706
BindingDB Entry DOI: 10.7270/Q2GB25F2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)