Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50514390'   

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))	BDBM50514390 (CHEMBL4450519) Show SMILES CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1F |r,wU:26.30,(37.46,-44.6,;38.79,-45.38,;38.79,-46.92,;40.13,-44.61,;41.46,-45.38,;42.8,-44.61,;42.8,-43.06,;41.46,-42.3,;40.13,-43.06,;38.8,-42.3,;38.79,-40.77,;40.13,-39.99,;40.13,-38.44,;38.79,-37.68,;38.79,-36.14,;37.46,-38.45,;37.46,-39.99,;36.14,-40.76,;36.13,-42.29,;37.46,-43.06,;36.12,-43.82,;34.81,-39.98,;34.82,-38.44,;33.5,-37.67,;32.16,-38.43,;32.15,-39.97,;33.48,-40.76,;33.48,-42.29,;30.83,-37.65,;30.84,-36.11,;29.49,-38.41,;28.16,-37.63,;41.46,-37.67,;41.45,-36.14,;42.77,-35.35,;44.12,-36.12,;44.13,-37.67,;42.79,-38.44,;42.8,-39.97,)| Show InChI InChI=1S/C30H29ClFN5O2/c1-5-26(38)35-14-15-36(19(4)17-35)28-22-16-23(31)27(21-11-6-8-12-24(21)32)33-29(22)37(30(39)34-28)25-13-9-7-10-20(25)18(2)3/h5-13,16,18-19H,1,14-15,17H2,2-4H3/t19-/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	66	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimu...				J Med Chem 63: 52-65 (2020) Article DOI: 10.1021/acs.jmedchem.9b01180 BindingDB Entry DOI: 10.7270/Q2SQ93Q2
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