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BDBM50442075 CHEMBL2441047

SMILES: CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1

InChI Key: InChIKey=BPDDZCPQEDDEQM-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50442075   
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


(Bos taurus (Bovine))
BDBM50442075
PNG
(CHEMBL2441047)
Show SMILES CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1
Show InChI InChI=1S/C25H27N3O4S/c1-33(30,31)24-7-5-19(6-8-24)18-32-23-4-2-3-21(17-23)27-25(29)20-11-15-28(16-12-20)22-9-13-26-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,27,29)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
124n/an/an/an/an/an/an/an/a



University of Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay


J Med Chem 56: 8696-711 (2013)


Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50442075
PNG
(CHEMBL2441047)
Show SMILES CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1
Show InChI InChI=1S/C25H27N3O4S/c1-33(30,31)24-7-5-19(6-8-24)18-32-23-4-2-3-21(17-23)27-25(29)20-11-15-28(16-12-20)22-9-13-26-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,27,29)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.73E+3n/an/an/an/an/an/an/an/a



University of Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay


J Med Chem 56: 8696-711 (2013)


Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50442075
PNG
(CHEMBL2441047)
Show SMILES CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)cc1
Show InChI InChI=1S/C25H27N3O4S/c1-33(30,31)24-7-5-19(6-8-24)18-32-23-4-2-3-21(17-23)27-25(29)20-11-15-28(16-12-20)22-9-13-26-14-10-22/h2-10,13-14,17,20H,11-12,15-16,18H2,1H3,(H,27,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.50E+5n/an/an/an/an/an/an/an/a



University of Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of bovine alpha-chymotrypsin using N-succinyl-Ala-Ala-Pro-Phe-p-NA as substrate by chromogenic assay


J Med Chem 56: 8696-711 (2013)


Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT
More data for this
Ligand-Target Pair