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BDBM50349333 CHEMBL1809238

SMILES: NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(CC2)c2ncccn2)NS(=O)(=O)Cc2ccccc2)cc1

InChI Key: InChIKey=COCOPACOCDNRAM-IZLXSDGUSA-N

Data: 4 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 4 hits for monomerid = 50349333   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50349333
PNG
(CHEMBL1809238)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(CC2)c2ncccn2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H41N9O5S/c34-30(35)26-11-9-24(10-12-26)22-38-31(44)28-8-4-17-42(28)32(45)27(39-48(46,47)23-25-6-2-1-3-7-25)13-14-29(43)40-18-20-41(21-19-40)33-36-15-5-16-37-33/h1-3,5-7,9-12,15-16,27-28,39H,4,8,13-14,17-23H2,(H3,34,35)(H,38,44)/t27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.20n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Transmembrane protease serine 11D


(Homo sapiens (Human))
BDBM50349333
PNG
(CHEMBL1809238)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(CC2)c2ncccn2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H41N9O5S/c34-30(35)26-11-9-24(10-12-26)22-38-31(44)28-8-4-17-42(28)32(45)27(39-48(46,47)23-25-6-2-1-3-7-25)13-14-29(43)40-18-20-41(21-19-40)33-36-15-5-16-37-33/h1-3,5-7,9-12,15-16,27-28,39H,4,8,13-14,17-23H2,(H3,34,35)(H,38,44)/t27-,28+/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
17n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader anal...


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50349333
PNG
(CHEMBL1809238)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(CC2)c2ncccn2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H41N9O5S/c34-30(35)26-11-9-24(10-12-26)22-38-31(44)28-8-4-17-42(28)32(45)27(39-48(46,47)23-25-6-2-1-3-7-25)13-14-29(43)40-18-20-41(21-19-40)33-36-15-5-16-37-33/h1-3,5-7,9-12,15-16,27-28,39H,4,8,13-14,17-23H2,(H3,34,35)(H,38,44)/t27-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
129n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50349333
PNG
(CHEMBL1809238)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(CC2)c2ncccn2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H41N9O5S/c34-30(35)26-11-9-24(10-12-26)22-38-31(44)28-8-4-17-42(28)32(45)27(39-48(46,47)23-25-6-2-1-3-7-25)13-14-29(43)40-18-20-41(21-19-40)33-36-15-5-16-37-33/h1-3,5-7,9-12,15-16,27-28,39H,4,8,13-14,17-23H2,(H3,34,35)(H,38,44)/t27-,28+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.31E+4n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair