Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 4161   

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
Cell division control protein 42 homolog (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PCBioAssay	400	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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PCBioAssay	810	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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	930	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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	BDBM50169047 ((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...) Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O |r| Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	990	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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	1.54E+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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	BDBM54696 (1-nitro-4-(2-phenylethynyl)benzene | UNM-000030605...) Show SMILES [O-][N+](=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C14H9NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	PCBioAssay	2.12E+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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	BDBM54686 (2-amino-5-benzoyl-4-(3-bromo-4-methoxy-phenyl)-1-m...) Show SMILES COc1ccc(cc1Br)-c1c(C#N)c(N)n(c1C(=O)c1ccccc1)S(C)(=O)=O Show InChI InChI=1S/C20H16BrN3O4S/c1-28-16-9-8-13(10-15(16)21)17-14(11-22)20(23)24(29(2,26)27)18(17)19(25)12-6-4-3-5-7-12/h3-10H,23H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	BDBM54687 (2-amino-5-benzoyl-1-butylsulfonyl-4-(3,4,5-trimeth...) Show SMILES CCCCS(=O)(=O)n1c(N)c(C#N)c(c1C(=O)c1ccccc1)-c1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C25H27N3O6S/c1-5-6-12-35(30,31)28-22(23(29)16-10-8-7-9-11-16)21(18(15-26)25(28)27)17-13-19(32-2)24(34-4)20(14-17)33-3/h7-11,13-14H,5-6,12,27H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	2.88E+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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	7.52E+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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	BDBM54685 (7-bromanyl-3-[3-(oxidanylamino)-1H-indol-2-yl]indo...) Show SMILES ONc1c([nH]c2ccccc12)C1=c2cccc(Br)c2=NC1=O |c:13,21| Show InChI InChI=1S/C16H10BrN3O2/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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	8.52E+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/Q22R3Q30
					More data for this Ligand-Target Pair
Cell division control protein 42 homolog (Homo sapiens (Human))	BDBM54701 (1-(4-fluorophenyl)-3-phenyl-2-propyn-1-one | 1-(4-...) Show SMILES Fc1ccc(cc1)C(=O)C#Cc1ccccc1 Show InChI InChI=1S/C15H9FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	9.15E+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/Q22R3Q30
					More data for this Ligand-Target Pair