Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50242326'   

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))	BDBM50242326 (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 |r| Show InChI InChI=1S/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-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	142	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, 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 BindingDB Entry DOI: 10.7270/Q2FF3VSX
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