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BDBM50158152 CHEMBL3780269

SMILES: NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O

InChI Key: InChIKey=JHARRMAYSVPENO-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 = 50158152   
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))
BDBM50158152
PNG
(CHEMBL3780269)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C33H40N6O2/c34-32(35)29-12-7-13-30(19-29)39-24-28(20-36-31(40)18-25-8-3-1-4-9-25)23-38(33(39)41)22-27-14-16-37(17-15-27)21-26-10-5-2-6-11-26/h1-13,19,27-28H,14-18,20-24H2,(H3,34,35)(H,36,40)
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
PubMed
310n/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
Trypsin


(Homo sapiens (Human))
BDBM50158152
PNG
(CHEMBL3780269)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C33H40N6O2/c34-32(35)29-12-7-13-30(19-29)39-24-28(20-36-31(40)18-25-8-3-1-4-9-25)23-38(33(39)41)22-27-14-16-37(17-15-27)21-26-10-5-2-6-11-26/h1-13,19,27-28H,14-18,20-24H2,(H3,34,35)(H,36,40)
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
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590n/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
Hepatocyte growth factor activator


(Homo sapiens (Human))
BDBM50158152
PNG
(CHEMBL3780269)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C33H40N6O2/c34-32(35)29-12-7-13-30(19-29)39-24-28(20-36-31(40)18-25-8-3-1-4-9-25)23-38(33(39)41)22-27-14-16-37(17-15-27)21-26-10-5-2-6-11-26/h1-13,19,27-28H,14-18,20-24H2,(H3,34,35)(H,36,40)
PDB

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UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.08E+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
Matriptase


(Homo sapiens (Human))
BDBM50158152
PNG
(CHEMBL3780269)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C33H40N6O2/c34-32(35)29-12-7-13-30(19-29)39-24-28(20-36-31(40)18-25-8-3-1-4-9-25)23-38(33(39)41)22-27-14-16-37(17-15-27)21-26-10-5-2-6-11-26/h1-13,19,27-28H,14-18,20-24H2,(H3,34,35)(H,36,40)
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KEGG

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PC sid
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1.51E+3n/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))
BDBM50158152
PNG
(CHEMBL3780269)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C33H40N6O2/c34-32(35)29-12-7-13-30(19-29)39-24-28(20-36-31(40)18-25-8-3-1-4-9-25)23-38(33(39)41)22-27-14-16-37(17-15-27)21-26-10-5-2-6-11-26/h1-13,19,27-28H,14-18,20-24H2,(H3,34,35)(H,36,40)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.55E+3n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50158152
PNG
(CHEMBL3780269)
Show SMILES NC(=N)c1cccc(c1)N1CC(CNC(=O)Cc2ccccc2)CN(CC2CCN(Cc3ccccc3)CC2)C1=O
Show InChI InChI=1/C33H40N6O2/c34-32(35)29-12-7-13-30(19-29)39-24-28(20-36-31(40)18-25-8-3-1-4-9-25)23-38(33(39)41)22-27-14-16-37(17-15-27)21-26-10-5-2-6-11-26/h1-13,19,27-28H,14-18,20-24H2,(H3,34,35)(H,36,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/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