Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50018665   

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))	BDBM50459706 (CHEMBL4214264) Show SMILES Oc1cccc(F)c1-c1c(Cl)cc2c(ncnc2c1F)N1CCN(CC1)C(=O)C=C |(15.91,-23.99,;14.37,-23.99,;13.61,-22.65,;12.06,-22.66,;11.29,-23.99,;12.07,-25.31,;11.29,-26.64,;13.61,-25.32,;14.37,-26.64,;15.91,-26.64,;16.68,-25.31,;16.68,-27.97,;15.91,-29.32,;16.67,-30.65,;15.91,-31.97,;14.36,-31.97,;13.6,-30.64,;14.37,-29.31,;13.6,-27.98,;12.05,-27.98,;18.21,-30.64,;18.98,-31.98,;20.51,-31.99,;21.3,-30.65,;20.52,-29.31,;18.98,-29.3,;22.84,-30.66,;23.61,-29.32,;23.6,-32,;25.15,-32,)| Show InChI InChI=1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50503649 (CHEMBL4476113) Show SMILES CC1(CC1)c1cc(NCC(=O)N2CCN(CC2)C2CN(C2)C(=O)C=C)c(O)cc1Cl Show InChI InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
GTPase HRas (Homo sapiens (Human))	BDBM50610922 (CHEMBL5209443) Show SMILES Cc1ccc(NC(=S)NNc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1Cl Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50610920 (CHEMBL5269554) Show SMILES Oc1cc(Cl)c(Cl)cc1NCC(=O)N1CCN(CC1)C1CN(C1)C(=O)C=C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase HRas (Homo sapiens (Human))	BDBM50610923 (CHEMBL5280849) Show SMILES [O-][N+](=O)c1cc(cc(c1NNC(=S)Nc1ccc(F)cc1)[N+]([O-])=O)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50549221 (CHEMBL4293433) Show SMILES Oc1cc(Cl)c(I)cc1NCC(=O)N1CCN(CC1)C(=O)C=C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50520327 (CHEMBL4456044) Show SMILES COc1nc(ccc1Nc1ccc(CN(C)C)cc1)-c1cccc2OCCOc12 Show InChI InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB	n/a	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
GTPase KRas (Homo sapiens (Human))	BDBM50610924 (CHEMBL5280013) Show SMILES CC[C@H](C)[C@H](N)C(=O)Nc1ccc2[nH]c(Cc3cc4ccccc4[nH]3)nc2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50610921 (CHEMBL1729495) Show SMILES O=C(NCC1COc2ccccc2O1)c1ccco1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	n/a	n/a	n/a	2.35E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)