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BDBM50158154 CHEMBL3781784

SMILES: NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O

InChI Key: InChIKey=HINXTEQWTTZJOH-UHFFFAOYNA-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 = 50158154   
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
Hepsin


(Homo sapiens (Human))
BDBM50158154
PNG
(CHEMBL3781784)
Show SMILES NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C24H31N5O2/c25-23(26)20-7-4-8-21(13-20)29-17-22(30)16-28(24(29)31)15-19-9-11-27(12-10-19)14-18-5-2-1-3-6-18/h1-8,13,19,22,30H,9-12,14-17H2,(H3,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
210n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis


ACS Med Chem Lett 7: 177-81 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QZM
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50158154
PNG
(CHEMBL3781784)
Show SMILES NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C24H31N5O2/c25-23(26)20-7-4-8-21(13-20)29-17-22(30)16-28(24(29)31)15-19-9-11-27(12-10-19)14-18-5-2-1-3-6-18/h1-8,13,19,22,30H,9-12,14-17H2,(H3,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
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280n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis


ACS Med Chem Lett 7: 177-81 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QZM
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50158154
PNG
(CHEMBL3781784)
Show SMILES NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C24H31N5O2/c25-23(26)20-7-4-8-21(13-20)29-17-22(30)16-28(24(29)31)15-19-9-11-27(12-10-19)14-18-5-2-1-3-6-18/h1-8,13,19,22,30H,9-12,14-17H2,(H3,25,26)
PDB

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PC sid
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390n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis


ACS Med Chem Lett 7: 177-81 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QZM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50158154
PNG
(CHEMBL3781784)
Show SMILES NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C24H31N5O2/c25-23(26)20-7-4-8-21(13-20)29-17-22(30)16-28(24(29)31)15-19-9-11-27(12-10-19)14-18-5-2-1-3-6-18/h1-8,13,19,22,30H,9-12,14-17H2,(H3,25,26)
PDB
MMDB

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UniProtKB/SwissProt

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850n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis


ACS Med Chem Lett 7: 177-81 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QZM
More data for this
Ligand-Target Pair
Hepatocyte growth factor activator


(Homo sapiens (Human))
BDBM50158154
PNG
(CHEMBL3781784)
Show SMILES NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C24H31N5O2/c25-23(26)20-7-4-8-21(13-20)29-17-22(30)16-28(24(29)31)15-19-9-11-27(12-10-19)14-18-5-2-1-3-6-18/h1-8,13,19,22,30H,9-12,14-17H2,(H3,25,26)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
880n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis


ACS Med Chem Lett 7: 177-81 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QZM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50158154
PNG
(CHEMBL3781784)
Show SMILES NC(=N)c1cccc(c1)N1CC(O)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C24H31N5O2/c25-23(26)20-7-4-8-21(13-20)29-17-22(30)16-28(24(29)31)15-19-9-11-27(12-10-19)14-18-5-2-1-3-6-18/h1-8,13,19,22,30H,9-12,14-17H2,(H3,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.19E+4n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis


ACS Med Chem Lett 7: 177-81 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QZM
More data for this
Ligand-Target Pair