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BDBM50168946 CHEMBL3805560

SMILES: OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1

InChI Key: InChIKey=XIVUPFVOZFGDGY-OXEVFYLTNA-N

Data: 6 KI

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 6 hits for monomerid = 50168946   
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 (B and K)


(Homo sapiens (Human))
BDBM50168946
PNG
(CHEMBL3805560)
Show SMILES OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1
Show InChI InChI=1/C29H25BrN6O4/c30-23-8-4-5-19(13-23)14-26(29(40)32-24(16-31)15-25-17-36(35-34-25)18-27(37)38)33-28(39)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13,17,24,26H,14-15,18H2,(H,32,40)(H,33,39)(H,37,38)/t24-,26-/s2
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368n/an/an/an/an/an/a4.5n/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate at pH 4.5 incubated for 30 mins measured for 10 mins by ...


ACS Med Chem Lett 7: 211-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00474
BindingDB Entry DOI: 10.7270/Q2TH8PMM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50168946
PNG
(CHEMBL3805560)
Show SMILES OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1
Show InChI InChI=1/C29H25BrN6O4/c30-23-8-4-5-19(13-23)14-26(29(40)32-24(16-31)15-25-17-36(35-34-25)18-27(37)38)33-28(39)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13,17,24,26H,14-15,18H2,(H,32,40)(H,33,39)(H,37,38)/t24-,26-/s2
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535n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical an...


ACS Med Chem Lett 7: 211-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00474
BindingDB Entry DOI: 10.7270/Q2TH8PMM
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50168946
PNG
(CHEMBL3805560)
Show SMILES OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1
Show InChI InChI=1/C29H25BrN6O4/c30-23-8-4-5-19(13-23)14-26(29(40)32-24(16-31)15-25-17-36(35-34-25)18-27(37)38)33-28(39)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13,17,24,26H,14-15,18H2,(H,32,40)(H,33,39)(H,37,38)/t24-,26-/s2
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707n/an/an/an/an/an/a4.5n/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 4.5 incubated for 30 mins measured for 20 mins by photometrical analys...


ACS Med Chem Lett 7: 211-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00474
BindingDB Entry DOI: 10.7270/Q2TH8PMM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50168946
PNG
(CHEMBL3805560)
Show SMILES OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1
Show InChI InChI=1/C29H25BrN6O4/c30-23-8-4-5-19(13-23)14-26(29(40)32-24(16-31)15-25-17-36(35-34-25)18-27(37)38)33-28(39)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13,17,24,26H,14-15,18H2,(H,32,40)(H,33,39)(H,37,38)/t24-,26-/s2
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4.23E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical an...


ACS Med Chem Lett 7: 211-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00474
BindingDB Entry DOI: 10.7270/Q2TH8PMM
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50168946
PNG
(CHEMBL3805560)
Show SMILES OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1
Show InChI InChI=1/C29H25BrN6O4/c30-23-8-4-5-19(13-23)14-26(29(40)32-24(16-31)15-25-17-36(35-34-25)18-27(37)38)33-28(39)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13,17,24,26H,14-15,18H2,(H,32,40)(H,33,39)(H,37,38)/t24-,26-/s2
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1.12E+4n/an/an/an/an/an/a6.0n/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis


ACS Med Chem Lett 7: 211-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00474
BindingDB Entry DOI: 10.7270/Q2TH8PMM
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50168946
PNG
(CHEMBL3805560)
Show SMILES OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(cc2)-c2ccccc2)C#N)nn1
Show InChI InChI=1/C29H25BrN6O4/c30-23-8-4-5-19(13-23)14-26(29(40)32-24(16-31)15-25-17-36(35-34-25)18-27(37)38)33-28(39)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13,17,24,26H,14-15,18H2,(H,32,40)(H,33,39)(H,37,38)/t24-,26-/s2
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1.17E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Cbz-Phe-Arg-pNA as substrate incubated for 30 mins measured for 20 mins by photometrical analysis


ACS Med Chem Lett 7: 211-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00474
BindingDB Entry DOI: 10.7270/Q2TH8PMM
More data for this
Ligand-Target Pair