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BDBM50032942 CHEMBL3356601

SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1

InChI Key: InChIKey=GWIRLHLNQLEUAV-WGSIPBKKNA-N

Data: 3 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 3 hits for monomerid = 50032942   
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
Matriptase


(Homo sapiens (Human))
BDBM50032942
PNG
(CHEMBL3356601)
Show SMILES CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20-,21-,22-,23-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032942
PNG
(CHEMBL3356601)
Show SMILES CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20-,21-,22-,23-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
8.5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepatocyte growth factor activator


(Homo sapiens (Human))
BDBM50032942
PNG
(CHEMBL3356601)
Show SMILES CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20-,21-,22-,23-/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
57n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair