Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Ras-related C3 botulinum toxin substrate 1' and Ligand = 'BDBM54690'   

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)	BDBM54690 (2-amino-5-benzoyl-4-(4-chlorophenyl)-1-(4-nitrophe...) Show SMILES Nc1c(C#N)c(c(C(=O)c2ccccc2)n1S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H15ClN4O5S/c25-17-8-6-15(7-9-17)21-20(14-26)24(27)28(22(21)23(30)16-4-2-1-3-5-16)35(33,34)19-12-10-18(11-13-19)29(31)32/h1-13H,27H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	540	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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54690 (2-amino-5-benzoyl-4-(4-chlorophenyl)-1-(4-nitrophe...) Show SMILES Nc1c(C#N)c(c(C(=O)c2ccccc2)n1S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H15ClN4O5S/c25-17-8-6-15(7-9-17)21-20(14-26)24(27)28(22(21)23(30)16-4-2-1-3-5-16)35(33,34)19-12-10-18(11-13-19)29(31)32/h1-13H,27H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	3.00E+4	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/Q2W37TR5
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54690 (2-amino-5-benzoyl-4-(4-chlorophenyl)-1-(4-nitrophe...) Show SMILES Nc1c(C#N)c(c(C(=O)c2ccccc2)n1S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H15ClN4O5S/c25-17-8-6-15(7-9-17)21-20(14-26)24(27)28(22(21)23(30)16-4-2-1-3-5-16)35(33,34)19-12-10-18(11-13-19)29(31)32/h1-13H,27H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	5.93E+3	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/Q24M92ZV
					More data for this Ligand-Target Pair