Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 4193   

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)	BDBM54619 (3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1-pheny...) Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1ccccc1)c1ccc(Cl)cc1 |c:13| Show InChI InChI=1S/C23H21ClN2O2/c1-27-22-13-10-17(14-23(22)28-2)21-15-20(16-8-11-18(24)12-9-16)25-26(21)19-6-4-3-5-7-19/h3-14,21H,15H2,1-2H3	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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54661 (4-[3-(4-methoxyphenyl)-5-methyl-3,4-dihydropyrazol...) Show SMILES COc1ccc(cc1)C1CC(C)=NN1c1ccc(cc1)S(N)(=O)=O |c:12| Show InChI InChI=1S/C17H19N3O3S/c1-12-11-17(13-3-7-15(23-2)8-4-13)20(19-12)14-5-9-16(10-6-14)24(18,21)22/h3-10,17H,11H2,1-2H3,(H2,18,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54638 (4-[3-(2-bromophenyl)-5-(4-methoxyphenyl)-2-pyrazol...) Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1Br |c:11| Show InChI InChI=1S/C22H20BrN3O3S/c1-29-17-10-6-15(7-11-17)22-14-21(19-4-2-3-5-20(19)23)25-26(22)16-8-12-18(13-9-16)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	40	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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54594 (3-(4-bromophenyl)-1-(2-chlorophenyl)-5-(4-methoxyp...) Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccccc1Cl)c1ccc(Br)cc1 |c:11| Show InChI InChI=1S/C22H18BrClN2O/c1-27-18-12-8-16(9-13-18)22-14-20(15-6-10-17(23)11-7-15)25-26(22)21-5-3-2-4-19(21)24/h2-13,22H,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	60	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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54612 (2-[4-[bis(fluoranyl)methylsulfonyl]phenyl]-5-(4-br...) Show SMILES FC(F)S(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccc(Br)cc1 |c:14| Show InChI InChI=1S/C22H17BrF2N2O2S/c23-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)27(26-20)18-10-12-19(13-11-18)30(28,29)22(24)25/h1-13,21-22H,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	790	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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54595 (3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,...) Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)c1ccccc1 |t:9| Show InChI InChI=1S/C22H19ClN2O/c1-26-20-13-9-16(10-14-20)21-15-22(17-7-11-18(23)12-8-17)25(24-21)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	840	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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54622 (3-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-5-(4-fl...) Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1cccc(F)c1)c1ccc(F)cc1 |c:13| Show InChI InChI=1S/C23H20F2N2O2/c1-28-22-11-8-16(12-23(22)29-2)21-14-20(15-6-9-17(24)10-7-15)26-27(21)19-5-3-4-18(25)13-19/h3-13,21H,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	3.03E+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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54624 (1-(4-chlorophenyl)-5-(2-fluorophenyl)-3-(4-methoxy...) Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccccc1F)c1ccc(Cl)cc1 |t:9| Show InChI InChI=1S/C22H18ClFN2O/c1-27-18-12-6-15(7-13-18)21-14-22(19-4-2-3-5-20(19)24)26(25-21)17-10-8-16(23)9-11-17/h2-13,22H,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	3.26E+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/Q26D5RFF
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	3.91E+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/Q26D5RFF
					More data for this Ligand-Target Pair