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BDBM50110393 5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamino)-2-oxo-azepan-1-yl]-2-oxo-propyl}-thiophene-2-carboxamidine::CHEMBL162452

SMILES: NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1

InChI Key: InChIKey=ZCJLCJMVJJVEQE-SFHVURJKSA-N

Data: 3 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 3 hits for monomerid = 50110393   
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))
BDBM50110393
PNG
(5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1
Show InChI InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.600n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human thrombin (FIIa) determined in vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50110393
PNG
(5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1
Show InChI InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
5.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50110393
PNG
(5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1
Show InChI InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
53n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against human Coagulation factor Xa determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)


BindingDB Entry DOI: 10.7270/Q25B0319
More data for this
Ligand-Target Pair