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BDBM50024354 CHEMBL3330444::US10106557, Compound 2

SMILES: [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O

InChI Key: InChIKey=JCTRHKZXDDIGIB-VTLFJGNJNA-N

Data: 5 KI  1 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 6 hits for monomerid = 50024354   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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US Patent
1.93n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...


US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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US Patent
4.22n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...


US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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4.45n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...


US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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>1.00E+3n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on human thrombin was determined by using a buffer (10 mM HEPES buffer, pH 7.4, 2 mM CaCl2). Appropriate wells in the Greiner...


US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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>2.00E+4n/an/an/an/an/an/a8.2n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on human trypsin was determined by using buffer (50 mM Tris, pH 8.2, and 20 mM CaCl2). Appropriate wells in the Greiner 384 m...


US Patent US10106557 (2018)


Article DOI: 10.1016/j.bmcl.2005.01.004
BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/s2
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PubMed
n/an/a 20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using N-Z-D-Arg-Gly-Arg-pNA, S-2765 chromogenic substrate


J Med Chem 57: 7770-91 (2014)


Article DOI: 10.1021/jm501045e
BindingDB Entry DOI: 10.7270/Q228095Z
More data for this
Ligand-Target Pair