Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 4201   

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
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54623 (1-(2,5-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-met...) Show SMILES COc1ccc(cc1)C1CC(=NN1c1cc(Cl)ccc1Cl)c1ccc(F)cc1 |c:11| Show InChI InChI=1S/C22H17Cl2FN2O/c1-28-18-9-4-15(5-10-18)21-13-20(14-2-7-17(25)8-3-14)26-27(21)22-12-16(23)6-11-19(22)24/h2-12,21H,13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q25D8Q8M
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54601 (UNM-0000305839 | [4-(2,3-diphenyl-3,4-dihydropyraz...) Show SMILES CC(=O)Oc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:11| Show InChI InChI=1S/C23H20N2O2/c1-17(26)27-21-14-12-18(13-15-21)22-16-23(19-8-4-2-5-9-19)25(24-22)20-10-6-3-7-11-20/h2-15,23H,16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q25D8Q8M
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54589 (1-(4-bromophenyl)-3,5-diphenyl-2-pyrazoline | 2-(4...) Show SMILES Brc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9| Show InChI InChI=1S/C21H17BrN2/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q25D8Q8M
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54586 (4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyr...) Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1 |c:13| Show InChI InChI=1S/C23H23N3O4S/c1-29-22-13-8-17(14-23(22)30-2)21-15-20(16-6-4-3-5-7-16)25-26(21)18-9-11-19(12-10-18)31(24,27)28/h3-14,21H,15H2,1-2H3,(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	1.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q25D8Q8M
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54614 (N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dih...) Show SMILES CN(C)c1ccc(cc1)C1C[C-](N=[N+]1c1ccc(cc1)[N+]([O-])=O)c1ccccc1 |c:13| Show InChI InChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q25D8Q8M
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54602 (4-(3,5-diphenyl-2-pyrazolin-1-yl)benzoic acid | 4-...) Show SMILES OC(=O)c1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:11| Show InChI InChI=1S/C22H18N2O2/c25-22(26)18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PCBioAssay	5.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-rela...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q25D8Q8M
					More data for this Ligand-Target Pair