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BDBM50268874 CHEMBL499580::Sodium 1-Amino-4-[3-(4,6-dichloro-[1,3,5]triazine-2-ylamino)-5-carboxyphenylamino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

SMILES: Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O

InChI Key: InChIKey=WNDJATPAYNDPLE-UHFFFAOYSA-M

Data: 2 KI  5 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 7 hits for monomerid = 50268874   
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
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
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Article
PubMed
3.76E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB0413 from human platelet P2Y12 receptor


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
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Article
PubMed
3.76E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB0413 from human platelet P2Y12 receptor


J Med Chem 52: 3784-93 (2009)

More data for this
Ligand-Target Pair
Purinergic, P2X2


(RAT)
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
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PubMed
n/an/a 293n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current b...


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair
Pyrimidinergic receptor P2Y6


(Homo sapiens)
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
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PubMed
n/an/a 2.55E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair
Pyrimidinergic receptor P2Y4


(Homo sapiens)
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
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PubMed
n/an/a 1.45E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens)
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
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PubMed
n/an/a 3.27E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair
P2X purinoceptor 4


(RAT)
BDBM50268874
PNG
(CHEMBL499580 | Sodium 1-Amino-4-[3-(4,6-dichloro-[...)
Show SMILES Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(c2)C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C24H14Cl2N6O7S/c25-22-30-23(26)32-24(31-22)29-11-6-9(21(35)36)5-10(7-11)28-14-8-15(40(37,38)39)18(27)17-16(14)19(33)12-3-1-2-4-13(12)20(17)34/h1-8,28H,27H2,(H,35,36)(H,37,38,39)(H,29,30,31,32)/p-1
PDB

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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current b...


J Med Chem 54: 817-30 (2012)

More data for this
Ligand-Target Pair