Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50519445'   

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))	BDBM50519445 (CHEMBL4466215) 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)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/C104H164N28O31/c1-12-56(6)81(128-77(139)53-115-85(147)69(47-60-29-19-17-20-30-60)123-91(153)70(48-61-31-21-18-22-32-61)124-87(149)64(35-28-44-113-102(110)111)118-86(148)62(116-59(9)135)34-27-43-112-101(108)109)97(159)132-104(11)41-25-16-14-13-15-24-40-103(10,131-94(156)71(49-74(106)136)125-96(158)83(58(8)134)130-93(155)67(45-54(2)3)122-92(154)72(51-80(144)145)127-100(104)163)99(162)126-68(46-55(4)5)90(152)119-63(33-23-26-42-105)89(151)129-82(57(7)133)95(157)121-66(37-39-79(142)143)88(150)120-65(36-38-78(140)141)84(146)114-52-76(138)117-73(98(160)161)50-75(107)137/h13-14,17-22,29-32,54-58,62-73,81-83,133-134H,12,15-16,23-28,33-53,105H2,1-11H3,(H2,106,136)(H2,107,137)(H,114,146)(H,115,147)(H,116,135)(H,117,138)(H,118,148)(H,119,152)(H,120,150)(H,121,157)(H,122,154)(H,123,153)(H,124,149)(H,125,158)(H,126,162)(H,127,163)(H,128,139)(H,129,151)(H,130,155)(H,131,156)(H,132,159)(H,140,141)(H,142,143)(H,144,145)(H,160,161)(H4,108,109,112)(H4,110,111,113)/b14-13-/t56-,57+,58+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-,83-,103-,104-/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	2.61E+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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