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BDBM50532062 CHEMBL4439812

SMILES: [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1

InChI Key: InChIKey=KZWVKUWRMFLIAT-VZYDHVRKSA-M

Data: 8 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 8 hits for monomerid = 50532062   
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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a>1.50E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a 8n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.50E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at P2X2 receptor (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50532062
PNG
(CHEMBL4439812)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccccc1-[#6@H]-1-[#7](-[#6](=O)-[#6](-[#8-])=[#6]-1-[#6](=O)-[#6](-[#6])-[#6])-c1ccc(cc1)-c1ccsc1 |r,c:14|
Show InChI InChI=1S/C25H23NO4S.Na/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17;/h4-15,22,28H,1-3H3;/q;+1/p-1/t22-;/m1./s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 29: 688-693 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.039
More data for this
Ligand-Target Pair