Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 519.0 BDBM331569

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

Found 2 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
Cathepsin K (Homo sapiens (Human))	BDBM331569 (N-((S)-2-((3aS,6S,6aS)-6-chloro-3- oxotetrahydro-2...) Show SMILES COc1ccc(nn1)-c1ccc(s1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12 Show InChI InChI=1S/C24H27ClN4O5S/c1-33-19-10-7-15(27-28-19)17-8-9-18(35-17)23(31)26-20(13-5-3-2-4-6-13)24(32)29-11-14(25)22-21(29)16(30)12-34-22/h7-10,13-14,20-22H,2-6,11-12H2,1H3,(H,26,31)/t14-,20-,21+,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GRUNENTHAL GMBH US Patent					Assay Description Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...				US Patent US9725459 (2017) BindingDB Entry DOI: 10.7270/Q2JH3P8R
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM331569 (N-((S)-2-((3aS,6S,6aS)-6-chloro-3- oxotetrahydro-2...) Show SMILES COc1ccc(nn1)-c1ccc(s1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12 Show InChI InChI=1S/C24H27ClN4O5S/c1-33-19-10-7-15(27-28-19)17-8-9-18(35-17)23(31)26-20(13-5-3-2-4-6-13)24(32)29-11-14(25)22-21(29)16(30)12-34-22/h7-10,13-14,20-22H,2-6,11-12H2,1H3,(H,26,31)/t14-,20-,21+,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	344	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GRUNENTHAL GMBH US Patent					Assay Description Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...				US Patent US9725459 (2017) BindingDB Entry DOI: 10.7270/Q2JH3P8R
					More data for this Ligand-Target Pair