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BDBM162629 US9687479, 109 3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2,3-dihydro-1,4-benzodioxin-5-yl)carbonyl]-1H-pyrazol-3-yl)-1-(2-methoxyethyl)-1,2-dihydropyridin-2-one

SMILES: COCCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(n2)C(=O)c2cccc3OCCOc23)c1=O

InChI Key: InChIKey=QIPXCTVJXJLOKX-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 162629   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM162629
PNG
(US9687479, 109 3-(5-[(5-chlorothiophen-2-yl)methyl...)
Show SMILES COCCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(n2)C(=O)c2cccc3OCCOc23)c1=O
Show InChI InChI=1S/C25H23ClN4O5S/c1-33-11-10-29-9-3-5-17(24(29)31)19-14-22(27-15-16-7-8-21(26)36-16)30(28-19)25(32)18-4-2-6-20-23(18)35-13-12-34-20/h2-9,14,27H,10-13,15H2,1H3
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.50E+3n/an/an/an/a7.425



VERSEON CORPORATION

US Patent


Assay Description
Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer...


US Patent US9687479 (2017)


BindingDB Entry DOI: 10.7270/Q2N29V4R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM162629
PNG
(US9687479, 109 3-(5-[(5-chlorothiophen-2-yl)methyl...)
Show SMILES COCCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(n2)C(=O)c2cccc3OCCOc23)c1=O
Show InChI InChI=1S/C25H23ClN4O5S/c1-33-11-10-29-9-3-5-17(24(29)31)19-14-22(27-15-16-7-8-21(26)36-16)30(28-19)25(32)18-4-2-6-20-23(18)35-13-12-34-20/h2-9,14,27H,10-13,15H2,1H3
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/a7.425



VERSEON CORPORATION

US Patent


Assay Description
Human thrombin was obtained from Haematologic Technologies Inc. The chromogenic substrate S-2238 was obtained from DiaPharma. Thrombin was assayed in...


US Patent US9687479 (2017)


BindingDB Entry DOI: 10.7270/Q2N29V4R
More data for this
Ligand-Target Pair