BDBM80816 MLS002702135::SMR001565700::cid_325517

SMILES: CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C

InChI Key: InChIKey=KTAIGLOGMSQPCG-UHFFFAOYSA-N

Data: 2 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 80816   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
putative hexokinase HKDC1 (Homo sapiens (Human))	BDBM80816 (MLS002702135 | SMR001565700 | cid_325517) Show SMILES CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7| Show InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3	GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	n/a	n/a	212	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2R78CQV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase RIPK2 (Homo sapiens (Human))	BDBM80816 (MLS002702135 | SMR001565700 | cid_325517) Show SMILES CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7| Show InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay									PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2T15278
					More data for this Ligand-Target Pair
Beta lactamase (Pseudomonas aeruginosa)	BDBM80816 (MLS002702135 | SMR001565700 | cid_325517) Show SMILES CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7| Show InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	>4.98E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay									PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2XS5T0R
					More data for this Ligand-Target Pair
Hexokinase type I (Homo sapiens (Human))	BDBM80816 (MLS002702135 | SMR001565700 | cid_325517) Show SMILES CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7| Show InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2765CSM
					More data for this Ligand-Target Pair