Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50519447'   

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))	BDBM50519447 (CHEMBL4581149) 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](NC(=O)[C@H](CC(C)C)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/C100H159N27O28/c1-12-55(6)78(123-75(134)52-111-82(140)68(47-59-29-19-17-20-30-59)118-88(146)69(48-60-31-21-18-22-32-60)119-84(142)63(35-28-44-109-98(106)107)114-83(141)61(112-58(9)130)34-27-43-108-97(104)105)93(151)127-100(11)41-25-16-14-13-15-24-40-99(10,126-90(148)70(49-72(102)131)120-92(150)80(57(8)129)125-89(147)67(46-54(4)5)122-96(100)155)95(154)121-66(45-53(2)3)87(145)115-62(33-23-26-42-101)86(144)124-79(56(7)128)91(149)117-65(37-39-77(137)138)85(143)116-64(36-38-76(135)136)81(139)110-51-74(133)113-71(94(152)153)50-73(103)132/h13-14,17-22,29-32,53-57,61-71,78-80,128-129H,12,15-16,23-28,33-52,101H2,1-11H3,(H2,102,131)(H2,103,132)(H,110,139)(H,111,140)(H,112,130)(H,113,133)(H,114,141)(H,115,145)(H,116,143)(H,117,149)(H,118,146)(H,119,142)(H,120,150)(H,121,154)(H,122,155)(H,123,134)(H,124,144)(H,125,147)(H,126,148)(H,127,151)(H,135,136)(H,137,138)(H,152,153)(H4,104,105,108)(H4,106,107,109)/b14-13-/t55-,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,99-,100-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.78E+4	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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