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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM136570'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin D


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




J Med Chem 61: 1767-1773 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00762
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
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PC sid
UniChem
Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




J Med Chem 61: 1767-1773 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00762
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM136570
PNG
(US8865706, 9)
Show SMILES C[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Show InChI InChI=1S/C18H19F2N3O2S/c1-9-5-16(25-23-9)15-7-13-10(2)26-17(21)22-18(13,8-24-15)12-4-3-11(19)6-14(12)20/h3-6,10,13,15H,7-8H2,1-2H3,(H2,21,22)/t10-,13+,15-,18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.42E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay


J Med Chem 58: 3223-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00191
BindingDB Entry DOI: 10.7270/Q29W0H68
More data for this
Ligand-Target Pair