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BDBM50444604 CHEMBL3099870

SMILES: COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O

InChI Key: InChIKey=QFMIGYKAOSBQJF-WQLSENKSSA-N

Data: 3 KI  4 IC50

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 7 hits for monomerid = 50444604   
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
Kallikrein 7


(Homo sapiens)
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
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PubMed
7.00E+4n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lin...


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
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Article
PubMed
1.12E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Competitive inhibition of human kallikrein5 using Boc-Val-Pro-Arg-AMC as substrate after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
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Article
PubMed
1.29E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-substrate-inhibitor complex after 15 to 60 m...


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
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Article
PubMed
n/an/a 1.07E+5n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair
Kallikrein 14


(Homo sapiens)
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.06E+5n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein14 using Boc-Val-Pro-Arg-AMC as substrate after 15 mins by fluorescence assay


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
PDB
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CHEMBL
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Article
PubMed
n/an/a 1.31E+5n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein5 using Boc-Val-Pro-Arg-AMC as substrate after 15 mins by fluorescence assay


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM50444604
PNG
(CHEMBL3099870)
Show SMILES COc1cc(\C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.11E+5n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-Gln-Ala-Arg-AMC as substrate after 15 mins by fluorescence assay


Eur J Med Chem 70: 661-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.040
BindingDB Entry DOI: 10.7270/Q21837Z8
More data for this
Ligand-Target Pair