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32 molecules are shown

Compile data set for download or QSAR
Wt: 670.8
BDBM50314260
Wt: 705.8
BDBM50314156
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50314260,50314156   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin S


(Homo sapiens (Human))
BDBM50314260
PNG
(CHEMBL1091328 | N,N-dimethyl-2-(5-(5-(methylsulfon...)
Show SMILES CN(C)C(=O)CSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C30H41F3N6O4S2/c1-35(2)28(41)20-44-26-18-21(7-8-24(26)30(31,32)33)29-23-19-37(45(3,42)43)17-11-25(23)39(34-29)14-5-12-36-15-9-22(10-16-36)38-13-4-6-27(38)40/h7-8,18,22H,4-6,9-17,19-20H2,1-3H3
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Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314156
PNG
(1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-phenoxyethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCOc2ccccc2)c1)C(F)(F)F
Show InChI InChI=1S/C34H42F3N5O4S2/c1-48(44,45)40-20-14-30-28(24-40)33(38-42(30)17-6-15-39-18-12-26(13-19-39)41-16-5-9-32(41)43)25-10-11-29(34(35,36)37)31(23-25)47-22-21-46-27-7-3-2-4-8-27/h2-4,7-8,10-11,23,26H,5-6,9,12-22,24H2,1H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair