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BDBM50158161 CHEMBL3781405

SMILES: NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O

InChI Key: InChIKey=UZPVFQUJTASIAP-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 = 50158161   
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
Trypsin


(Homo sapiens (Human))
BDBM50158161
PNG
(CHEMBL3781405)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C32H38N6O2/c33-30(34)28-12-7-13-29(18-28)38-23-26(19-35-31(39)27-10-5-2-6-11-27)22-37(32(38)40)21-25-14-16-36(17-15-25)20-24-8-3-1-4-9-24/h1-13,18,25-26H,14-17,19-23H2,(H3,33,34)(H,35,39)
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330n/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
Matriptase


(Homo sapiens (Human))
BDBM50158161
PNG
(CHEMBL3781405)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C32H38N6O2/c33-30(34)28-12-7-13-29(18-28)38-23-26(19-35-31(39)27-10-5-2-6-11-27)22-37(32(38)40)21-25-14-16-36(17-15-25)20-24-8-3-1-4-9-24/h1-13,18,25-26H,14-17,19-23H2,(H3,33,34)(H,35,39)
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470n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM50158161
PNG
(CHEMBL3781405)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C32H38N6O2/c33-30(34)28-12-7-13-29(18-28)38-23-26(19-35-31(39)27-10-5-2-6-11-27)22-37(32(38)40)21-25-14-16-36(17-15-25)20-24-8-3-1-4-9-24/h1-13,18,25-26H,14-17,19-23H2,(H3,33,34)(H,35,39)
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750n/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))
BDBM50158161
PNG
(CHEMBL3781405)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C32H38N6O2/c33-30(34)28-12-7-13-29(18-28)38-23-26(19-35-31(39)27-10-5-2-6-11-27)22-37(32(38)40)21-25-14-16-36(17-15-25)20-24-8-3-1-4-9-24/h1-13,18,25-26H,14-17,19-23H2,(H3,33,34)(H,35,39)
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PC sid
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1.10E+3n/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
Hepsin


(Homo sapiens (Human))
BDBM50158161
PNG
(CHEMBL3781405)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C32H38N6O2/c33-30(34)28-12-7-13-29(18-28)38-23-26(19-35-31(39)27-10-5-2-6-11-27)22-37(32(38)40)21-25-14-16-36(17-15-25)20-24-8-3-1-4-9-24/h1-13,18,25-26H,14-17,19-23H2,(H3,33,34)(H,35,39)
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KEGG

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antibodypedia
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PC cid
PC sid
UniChem
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1.10E+3n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50158161
PNG
(CHEMBL3781405)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)c2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C32H38N6O2/c33-30(34)28-12-7-13-29(18-28)38-23-26(19-35-31(39)27-10-5-2-6-11-27)22-37(32(38)40)21-25-14-16-36(17-15-25)20-24-8-3-1-4-9-24/h1-13,18,25-26H,14-17,19-23H2,(H3,33,34)(H,35,39)
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Southern Research

Curated by ChEMBL


Assay Description
Compound was evaluated for potency towards nicotinic acetylcholine receptor in rat P2 brain membranes using [3H]-nicotine as a radioligand


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


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