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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'gleason' and Initial = 'sk'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/a>25n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)
BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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PDB
Article
PubMed
n/an/a 3n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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MMDB
Article
PubMed
n/an/a 3n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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Article
PubMed
n/an/a 5n/a 2n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27612
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
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Article
PubMed
n/an/a 8n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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Article
PubMed
n/an/a 8n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)
BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
PDB
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UniChem

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Article
PubMed
n/an/a 9n/a 18n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)
BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
PDB
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UniChem

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Article
PubMed
n/an/a 12n/a 97n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)
BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
PDB
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B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/a>100n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)
BDBM27609
PNG
(3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...)
Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
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PubMed
n/an/a 15n/a 53n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)
BDBM27610
PNG
(3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...)
Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12
Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
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PubMed
n/an/a 22n/a 84n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27610
PNG
(3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...)
Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12
Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
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PubMed
n/an/a 24n/a 8n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27609
PNG
(3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...)
Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
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PubMed
n/an/a 24n/a 5n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
P2X purinoceptor 3


(RAT)
BDBM50415550
PNG
(CHEMBL599760 | Ro-85)
Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1
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UniChem

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Article
PubMed
n/an/a 31.6n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415553
PNG
(CHEMBL605130)
Show SMILES CC(CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1F
Show InChI InChI=1S/C22H26FN5O2S/c1-14(13-27-8-10-28(11-9-27)15(2)29)24-21(30)19-12-17-20(25-26(3)22(17)31-19)16-6-4-5-7-18(16)23/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,30)
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PubMed
n/an/a 39.8n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415601
PNG
(CHEMBL598103)
Show SMILES CC(CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccc(C)cc1
Show InChI InChI=1S/C23H29N5O2S/c1-15-5-7-18(8-6-15)21-19-13-20(31-23(19)26(4)25-21)22(30)24-16(2)14-27-9-11-28(12-10-27)17(3)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,30)
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PubMed
n/an/a 39.8n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415574
PNG
(CHEMBL597486)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1ncccn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H29FN6O2/c1-3-5-20-21(33-23(29-20)18-6-8-19(25)9-7-18)22(32)28-17(2)16-30-12-14-31(15-13-30)24-26-10-4-11-27-24/h4,6-11,17H,3,5,12-16H2,1-2H3,(H,28,32)/t17-/m1/s1
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n/an/a 50.1n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415599
PNG
(CHEMBL604740)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1F
Show InChI InChI=1S/C24H26FN7OS/c1-16(15-31-10-12-32(13-11-31)24-26-8-5-9-27-24)28-22(33)20-14-18-21(29-30(2)23(18)34-20)17-6-3-4-7-19(17)25/h3-9,14,16H,10-13,15H2,1-2H3,(H,28,33)
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PubMed
n/an/a 63.1n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415550
PNG
(CHEMBL599760 | Ro-85)
Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415564
PNG
(CHEMBL598728)
Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)C(C)=S)-c1ccc(F)cc1
Show InChI InChI=1S/C22H29FN4O2S/c1-4-5-19-20(29-22(25-19)17-6-8-18(23)9-7-17)21(28)24-15(2)14-26-10-12-27(13-11-26)16(3)30/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,28)
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n/an/a 100n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415575
PNG
(CHEMBL597485)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H26FN5O/c1-18(17-29-12-14-30(15-13-29)24-26-10-3-11-27-24)28-23(31)21-5-2-4-20(16-21)19-6-8-22(25)9-7-19/h2-11,16,18H,12-15,17H2,1H3,(H,28,31)
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n/an/a 126n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415583
PNG
(CHEMBL597110)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1
Show InChI InChI=1S/C24H27N7OS/c1-17(16-30-11-13-31(14-12-30)24-25-9-6-10-26-24)27-22(32)20-15-19-21(18-7-4-3-5-8-18)28-29(2)23(19)33-20/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
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n/an/a 200n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415563
PNG
(CHEMBL605325)
Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)c1ncccn1)-c1ccccc1
Show InChI InChI=1S/C24H30N6O2/c1-3-8-20-21(32-23(28-20)19-9-5-4-6-10-19)22(31)27-18(2)17-29-13-15-30(16-14-29)24-25-11-7-12-26-24/h4-7,9-12,18H,3,8,13-17H2,1-2H3,(H,27,31)
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n/an/a 251n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (Human))
BDBM50415550
PNG
(CHEMBL599760 | Ro-85)
Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1
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n/an/a 398n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X3 receptor


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415566
PNG
(CHEMBL604571)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)C(C)=O)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H29FN4O3/c1-4-5-19-20(30-22(25-19)17-6-8-18(23)9-7-17)21(29)24-15(2)14-26-10-12-27(13-11-26)16(3)28/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,29)/t15-/m1/s1
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n/an/a 398n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415578
PNG
(CHEMBL603453)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(cc(c1)-c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H29F2N5O/c1-21(20-36-13-15-37(16-14-36)30-33-11-2-12-34-30)35-29(38)26-18-24(22-3-7-27(31)8-4-22)17-25(19-26)23-5-9-28(32)10-6-23/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,38)
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n/an/a 398n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415593
PNG
(CHEMBL599348)
Show SMILES CCn1nc(-c2ccccc2)c2cc(sc12)C(=O)NC(C)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C25H29N7OS/c1-3-32-24-20(22(29-32)19-8-5-4-6-9-19)16-21(34-24)23(33)28-18(2)17-30-12-14-31(15-13-30)25-26-10-7-11-27-25/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)
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n/an/a 501n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415571
PNG
(CHEMBL598498)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1cnccn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H29FN6O2/c1-3-4-20-22(33-24(29-20)18-5-7-19(25)8-6-18)23(32)28-17(2)16-30-11-13-31(14-12-30)21-15-26-9-10-27-21/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,28,32)/t17-/m1/s1
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n/an/a 501n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415576
PNG
(CHEMBL597285)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(Br)cc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H25BrFN5O/c1-17(16-30-9-11-31(12-10-30)24-27-7-2-8-28-24)29-23(32)20-13-19(14-21(25)15-20)18-3-5-22(26)6-4-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,32)
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n/an/a 501n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415577
PNG
(CHEMBL597480)
Show SMILES CCCc1cc(cc(c1)-c1ccc(F)cc1)C(=O)NC(C)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C27H32FN5O/c1-3-5-21-16-23(22-6-8-25(28)9-7-22)18-24(17-21)26(34)31-20(2)19-32-12-14-33(15-13-32)27-29-10-4-11-30-27/h4,6-11,16-18,20H,3,5,12-15,19H2,1-2H3,(H,31,34)
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n/an/a 501n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415586
PNG
(CHEMBL603254)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1oc(cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H29N5O2/c1-21(20-32-15-17-33(18-16-32)28-29-13-8-14-30-28)31-27(34)26-24(22-9-4-2-5-10-22)19-25(35-26)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,31,34)
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n/an/a 631n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415569
PNG
(CHEMBL605156)
Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)c1nccs1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H28FN5O2S/c1-3-4-19-20(31-22(27-19)17-5-7-18(24)8-6-17)21(30)26-16(2)15-28-10-12-29(13-11-28)23-25-9-14-32-23/h5-9,14,16H,3-4,10-13,15H2,1-2H3,(H,26,30)
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n/an/a 631n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415587
PNG
(CHEMBL598865)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C27H29N7O/c1-21(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)24-20-34(23-11-6-3-7-12-23)31-25(24)22-9-4-2-5-10-22/h2-14,20-21H,15-19H2,1H3,(H,30,35)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415596
PNG
(CHEMBL596814)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C27H29N7O/c1-21(20-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)25-19-24(22-9-4-2-5-10-22)31-34(25)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,30,35)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415597
PNG
(CHEMBL598729)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)C(N)=O)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H28FN5O3/c1-3-4-17-18(30-20(25-17)15-5-7-16(22)8-6-15)19(28)24-14(2)13-26-9-11-27(12-10-26)21(23)29/h5-8,14H,3-4,9-13H2,1-2H3,(H2,23,29)(H,24,28)/t14-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415588
PNG
(CHEMBL605322)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1oc(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C27H28N6O2/c1-20(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-25(34)24-23(21-9-4-2-5-10-21)31-26(35-24)22-11-6-3-7-12-22/h2-14,20H,15-19H2,1H3,(H,30,34)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415580
PNG
(CHEMBL598471)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(nc(c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H30N6O/c1-22(21-34-15-17-35(18-16-34)29-30-13-8-14-31-29)32-28(36)25-19-26(23-9-4-2-5-10-23)33-27(20-25)24-11-6-3-7-12-24/h2-14,19-20,22H,15-18,21H2,1H3,(H,32,36)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415581
PNG
(CHEMBL597316)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(-c2ccccc2)n(n1)-c1ccccc1
Show InChI InChI=1S/C27H29N7O/c1-21(20-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)24-19-25(22-9-4-2-5-10-22)34(31-24)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,30,35)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415570
PNG
(CHEMBL590972)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1ccncn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H29FN6O2/c1-3-4-20-22(33-24(29-20)18-5-7-19(25)8-6-18)23(32)28-17(2)15-30-11-13-31(14-12-30)21-9-10-26-16-27-21/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,28,32)/t17-/m1/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415572
PNG
(CHEMBL598497)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1ccccn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H30FN5O2/c1-3-6-21-23(33-25(29-21)19-8-10-20(26)11-9-19)24(32)28-18(2)17-30-13-15-31(16-14-30)22-7-4-5-12-27-22/h4-5,7-12,18H,3,6,13-17H2,1-2H3,(H,28,32)/t18-/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415573
PNG
(CHEMBL604725)
Show SMILES CCCc1nc(oc1C(=O)N[C@@H](C)CN1CCN(CC1)c1ncccn1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H29FN6O2/c1-3-5-20-21(33-23(29-20)18-6-8-19(25)9-7-18)22(32)28-17(2)16-30-12-14-31(15-13-30)24-26-10-4-11-27-24/h4,6-11,17H,3,5,12-16H2,1-2H3,(H,28,32)/t17-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415584
PNG
(CHEMBL591530)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(-c2ccccc2)n(c1C)-c1ccccc1
Show InChI InChI=1S/C29H32N6O/c1-22(21-33-16-18-34(19-17-33)29-30-14-9-15-31-29)32-28(36)26-20-27(24-10-5-3-6-11-24)35(23(26)2)25-12-7-4-8-13-25/h3-15,20,22H,16-19,21H2,1-2H3,(H,32,36)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415592
PNG
(CHEMBL599335)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1C
Show InChI InChI=1S/C25H29N7OS/c1-17-7-4-5-8-19(17)22-20-15-21(34-24(20)30(3)29-22)23(33)28-18(2)16-31-11-13-32(14-12-31)25-26-9-6-10-27-25/h4-10,15,18H,11-14,16H2,1-3H3,(H,28,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415595
PNG
(CHEMBL602338)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(oc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H29N5O2/c1-21(20-32-15-17-33(18-16-32)28-29-13-8-14-30-28)31-27(34)24-19-25(22-9-4-2-5-10-22)35-26(24)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,31,34)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415555
PNG
(CHEMBL597016)
Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCCN(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H31FN6O2/c1-3-6-21-22(34-24(30-21)19-7-9-20(26)10-8-19)23(33)29-18(2)17-31-13-5-14-32(16-15-31)25-27-11-4-12-28-25/h4,7-12,18H,3,5-6,13-17H2,1-2H3,(H,29,33)
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n/an/a 2.51E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415565
PNG
(CHEMBL605346)
Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)C(=O)c1ccco1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H29FN4O4/c1-3-5-20-22(34-24(28-20)18-7-9-19(26)10-8-18)23(31)27-17(2)16-29-11-13-30(14-12-29)25(32)21-6-4-15-33-21/h4,6-10,15,17H,3,5,11-14,16H2,1-2H3,(H,27,31)/t17-/m1/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415585
PNG
(CHEMBL601912)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1nc(oc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C27H28N6O2/c1-20(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-25(34)23-24(21-9-4-2-5-10-21)35-26(31-23)22-11-6-3-7-12-22/h2-14,20H,15-19H2,1H3,(H,30,34)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415579
PNG
(CHEMBL597061)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1nc(cc(n1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H29N7O/c1-21(20-34-15-17-35(18-16-34)28-29-13-8-14-30-28)31-27(36)26-32-24(22-9-4-2-5-10-22)19-25(33-26)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,31,36)
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n/an/a 5.01E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415582
PNG
(CHEMBL597111)
Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1oc(nc1C)-c1ccccc1
Show InChI InChI=1S/C22H26N6O2/c1-16(15-27-11-13-28(14-12-27)22-23-9-6-10-24-22)25-20(29)19-17(2)26-21(30-19)18-7-4-3-5-8-18/h3-10,16H,11-15H2,1-2H3,(H,25,29)
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n/an/a 5.01E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50415561
PNG
(CHEMBL597899)
Show SMILES CCCc1nc(oc1CNC(C)CN1CCN(CC1)c1ncccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H31FN6O/c1-3-5-21-22(32-23(29-21)19-6-8-20(25)9-7-19)16-28-18(2)17-30-12-14-31(15-13-30)24-26-10-4-11-27-24/h4,6-11,18,28H,3,5,12-17H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1031-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.044
BindingDB Entry DOI: 10.7270/Q22V2HCR
More data for this
Ligand-Target Pair
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