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BDBM50161334 N-[1-((S)-(S)-4-Benzoyl-6-(S)-oxo-hexahydro-2-oxa-1,4-diaza-pentalene-1-carbonyl)-3-methyl-butyl]-4-dimethylamino-benzamide

SMILES: CC(C)C[C@H](NC(=O)c1ccc(cc1)N(C)C)C(=O)N1OCC2[C@H]1C(=O)CN2C(=O)c1ccccc1

InChI Key: InChIKey=SRHXJKCCOBQAOP-WKJLPXBYSA-N

Data: 4 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 4 hits for monomerid = 50161334   
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 K


(Homo sapiens (Human))
BDBM50161334
PNG
(N-[1-((S)-(S)-4-Benzoyl-6-(S)-oxo-hexahydro-2-oxa-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N(C)C)C(=O)N1OCC2[C@H]1C(=O)CN2C(=O)c1ccccc1
Show InChI InChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22?,24-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
40n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited, Inc

Curated by ChEMBL


Assay Description
Binding affinity against human cathepsin K


Bioorg Med Chem Lett 15: 1327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.022
BindingDB Entry DOI: 10.7270/Q2SB46HX
More data for this
Ligand-Target Pair
Cysteine proteinase B


(Leishmania mexicana)
BDBM50161334
PNG
(N-[1-((S)-(S)-4-Benzoyl-6-(S)-oxo-hexahydro-2-oxa-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N(C)C)C(=O)N1OCC2[C@H]1C(=O)CN2C(=O)c1ccccc1
Show InChI InChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22?,24-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Leishmania mexicana cysteine peptidase B (CPB)


Bioorg Med Chem Lett 15: 1327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.022
BindingDB Entry DOI: 10.7270/Q2SB46HX
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50161334
PNG
(N-[1-((S)-(S)-4-Benzoyl-6-(S)-oxo-hexahydro-2-oxa-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N(C)C)C(=O)N1OCC2[C@H]1C(=O)CN2C(=O)c1ccccc1
Show InChI InChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22?,24-/m0/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
2.50E+3n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited, Inc

Curated by ChEMBL


Assay Description
Binding affinity against cruzaine


Bioorg Med Chem Lett 15: 1327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.022
BindingDB Entry DOI: 10.7270/Q2SB46HX
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50161334
PNG
(N-[1-((S)-(S)-4-Benzoyl-6-(S)-oxo-hexahydro-2-oxa-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N(C)C)C(=O)N1OCC2[C@H]1C(=O)CN2C(=O)c1ccccc1
Show InChI InChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22?,24-/m0/s1
PDB
MMDB

Reactome pathway
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PC cid
PC sid
UniChem
Article
PubMed
>3.00E+3n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited, Inc

Curated by ChEMBL


Assay Description
Binding affinity against cathepsin S


Bioorg Med Chem Lett 15: 1327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.022
BindingDB Entry DOI: 10.7270/Q2SB46HX
More data for this
Ligand-Target Pair