Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 399.7 BDBM313757

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

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
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM313757 (US10167285, Example 2) Show SMILES Clc1ccc(Cl)c(SC2Nc3cncnc3N2CCCC#C)c1Cl Show InChI InChI=1S/C16H13Cl3N4S/c1-2-3-4-7-23-15-12(8-20-9-21-15)22-16(23)24-14-11(18)6-5-10(17)13(14)19/h1,5-6,8-9,16,22H,3-4,7H2	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan Kettering Cancer Center US Patent									US Patent US10167285 (2019) BindingDB Entry DOI: 10.7270/Q2BZ684R
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM313757 (US10167285, Example 2) Show SMILES Clc1ccc(Cl)c(SC2Nc3cncnc3N2CCCC#C)c1Cl Show InChI InChI=1S/C16H13Cl3N4S/c1-2-3-4-7-23-15-12(8-20-9-21-15)22-16(23)24-14-11(18)6-5-10(17)13(14)19/h1,5-6,8-9,16,22H,3-4,7H2	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan Kettering Cancer Center US Patent									US Patent US10167285 (2019) BindingDB Entry DOI: 10.7270/Q2BZ684R
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM313757 (US10167285, Example 2) Show SMILES Clc1ccc(Cl)c(SC2Nc3cncnc3N2CCCC#C)c1Cl Show InChI InChI=1S/C16H13Cl3N4S/c1-2-3-4-7-23-15-12(8-20-9-21-15)22-16(23)24-14-11(18)6-5-10(17)13(14)19/h1,5-6,8-9,16,22H,3-4,7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	8.50E+3	n/a	n/a	n/a	n/a
Memorial Sloan Kettering Cancer Center US Patent					Assay Description The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...				US Patent US10167285 (2019) BindingDB Entry DOI: 10.7270/Q2BZ684R
					More data for this Ligand-Target Pair