Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 4177   

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)	BDBM54693 (UNM-0000305812 | cid_23675324 | sodium;(2R)-2-(6-m...) Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C([O-])=O Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PCBioAssay	210	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	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)	BDBM54676 ((3Z)-3-(5-keto-2-thioxo-imidazolidin-4-ylidene)oxi...) Show SMILES O=C1NC(=S)N\C1=C1/C(=O)Nc2ccccc12 Show InChI InChI=1S/C11H7N3O2S/c15-9-7(8-10(16)14-11(17)13-8)5-3-1-2-4-6(5)12-9/h1-4H,(H,12,15)(H2,13,14,16,17)/b8-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	640	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)	BDBM43263 (1-(4-nitrophenyl)-3-phenyl-2-propyn-1-one | 1-(4-n...) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C#Cc1ccccc1 Show InChI InChI=1S/C15H9NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	760	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)	BDBM54675 ((5Z)-5-(2-ketoindolin-3-ylidene)hydantoin | (5Z)-5...) Show SMILES O=C1NC(=O)\C(N1)=C1\C(=O)Nc2ccccc12 Show InChI InChI=1S/C11H7N3O3/c15-9-7(8-10(16)14-11(17)13-8)5-3-1-2-4-6(5)12-9/h1-4H,(H,12,15)(H2,13,14,16,17)/b8-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PCBioAssay	1.06E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54689 (2-amino-5-benzoyl-4-(5-bromo-3-pyridinyl)-1-(4-met...) Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(N)c(C#N)c(c1C(=O)c1ccccc1)-c1cncc(Br)c1 Show InChI InChI=1S/C24H17BrN4O4S/c1-33-18-7-9-19(10-8-18)34(31,32)29-22(23(30)15-5-3-2-4-6-15)21(20(12-26)24(29)27)16-11-17(25)14-28-13-16/h2-11,13-14H,27H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	1.06E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54680 ((3Z)-5-bromanyl-3-(3-oxidanylidene-1H-indol-2-ylid...) Show SMILES Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1 |w:8.20| Show InChI InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	1.11E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM50218890 (7-bromoindirubin | CHEMBL397718 | cid_11845789) Show SMILES Brc1cccc2C(C(=O)Nc12)=C1Nc2ccccc2C1=O |w:11.13| Show InChI InChI=1S/C16H9BrN2O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)14-15(20)8-4-1-2-7-11(8)18-14/h1-7,18H,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PCBioAssay	2.51E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54683 (7-fluoranyl-3-[3-(oxidanylamino)-1H-indol-2-yl]ind...) Show SMILES ONc1c([nH]c2ccccc12)C1=c2cccc(F)c2=NC1=O |c:13,21| Show InChI InChI=1S/C16H10FN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18,20,22H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	2.87E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54682 (5-bromanyl-3-[3-(oxidanylamino)-1H-indol-2-yl]indo...) Show SMILES ONc1c([nH]c2ccccc12)C1=c2cc(Br)ccc2=NC1=O |c:13,21| Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18,20,22H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	2.98E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54707 (2-[(3E)-6-fluoranyl-2-methyl-3-[(4-methylsulfinylp...) Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C\c1ccc(cc1)S(C)=O |c:1| Show InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PCBioAssay	4.24E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM50110164 ((Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-me...) Show SMILES CSc1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9| Show InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	4.85E+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/Q20V8B7J
					More data for this Ligand-Target Pair
Ras-related C3 botulinum toxin substrate 1 (Mus musculus)	BDBM54691 (2-amino-5-benzoyl-1-(2,4,6-triisopropylphenyl)sulf...) Show SMILES COc1cc(cc(OC)c1OC)-c1c(C#N)c(N)n(c1C(=O)c1ccccc1)S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C Show InChI InChI=1S/C36H41N3O6S/c1-20(2)24-15-26(21(3)4)35(27(16-24)22(5)6)46(41,42)39-32(33(40)23-13-11-10-12-14-23)31(28(19-37)36(39)38)25-17-29(43-7)34(45-9)30(18-25)44-8/h10-18,20-22H,38H2,1-9H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	6.05E+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/Q20V8B7J
					More data for this Ligand-Target Pair