Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50519444'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
GTPase KRas (Homo sapiens (Human))	BDBM50519444 (CHEMBL4567024) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O |r,c:67| Show InChI InChI=1S/C108H169N29O34/c1-12-57(6)84(133-79(144)54-119-88(154)70(47-61-29-19-17-20-30-61)127-94(160)71(48-62-31-21-18-22-32-62)128-90(156)65(35-28-44-117-106(114)115)122-89(155)63(120-60(9)140)34-27-43-116-105(112)113)101(167)137-108(11)41-25-16-14-13-15-24-40-107(10,136-98(164)72(49-76(110)141)129-95(161)73(51-82(149)150)130-100(166)86(59(8)139)135-97(163)68(45-55(2)3)126-96(162)74(52-83(151)152)132-104(108)171)103(170)131-69(46-56(4)5)93(159)123-64(33-23-26-42-109)92(158)134-85(58(7)138)99(165)125-67(37-39-81(147)148)91(157)124-66(36-38-80(145)146)87(153)118-53-78(143)121-75(102(168)169)50-77(111)142/h13-14,17-22,29-32,55-59,63-75,84-86,138-139H,12,15-16,23-28,33-54,109H2,1-11H3,(H2,110,141)(H2,111,142)(H,118,153)(H,119,154)(H,120,140)(H,121,143)(H,122,155)(H,123,159)(H,124,157)(H,125,165)(H,126,162)(H,127,160)(H,128,156)(H,129,161)(H,130,166)(H,131,170)(H,132,171)(H,133,144)(H,134,158)(H,135,163)(H,136,164)(H,137,167)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,168,169)(H4,112,113,116)(H4,114,115,117)/b14-13-/t57-,58+,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,84-,85-,86-,107-,108-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to biotinylated N-terminal His6-tagged recombinant KRAS G12C mutant (unknown origin) by BLI method				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111844 BindingDB Entry DOI: 10.7270/Q2B27ZPM
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