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Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'wheeler' and Initial = 's'   
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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019682
PNG
(CHEMBL3286564)
Show SMILES C(c1ccccc1)c1nc2CCNCCc2c(n1)N1CCOCC1
Show InChI InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)14-18-21-17-7-9-20-8-6-16(17)19(22-18)23-10-12-24-13-11-23/h1-5,20H,6-14H2
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019664
PNG
(CHEMBL3286562)
Show SMILES CCNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-2-19-17-14-8-10-18-11-9-15(14)20-16(21-17)12-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)
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29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019663
PNG
(CHEMBL3286561)
Show SMILES CNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)
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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019662
PNG
(CHEMBL3286560)
Show SMILES COc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
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36n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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38n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019692
PNG
(CHEMBL3286566)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)(C)c1ccccc1
Show InChI InChI=1S/C18H24N4/c1-18(2,13-7-5-4-6-8-13)17-21-15-10-12-20-11-9-14(15)16(19-3)22-17/h4-8,20H,9-12H2,1-3H3,(H,19,21,22)
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019695
PNG
(CHEMBL3286555)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m1/s1
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80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019694
PNG
(CHEMBL3286554)
Show SMILES CNc1nc(nc2CCNCCc12)C1(CC1)c1ccccc1
Show InChI InChI=1S/C18H22N4/c1-19-16-14-7-11-20-12-8-15(14)21-17(22-16)18(9-10-18)13-5-3-2-4-6-13/h2-6,20H,7-12H2,1H3,(H,19,21,22)
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102n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019674
PNG
(CHEMBL3286563)
Show SMILES CN(C)c1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-21(2)17-14-8-10-18-11-9-15(14)19-16(20-17)12-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
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233n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019661
PNG
(CHEMBL3286559)
Show SMILES Nc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C15H18N4/c16-15-12-6-8-17-9-7-13(12)18-14(19-15)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,16,18,19)
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958n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354912
PNG
(CHEMBL1837039)
Show SMILES CN(C)S(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C22H26ClN7O2S/c1-27(2)33(31,32)29-14-17-13-18(23)6-7-19(17)30-21(15-29)25-26-22(30)16-8-11-28(12-9-16)20-5-3-4-10-24-20/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354897
PNG
(CHEMBL1837041)
Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354913
PNG
(CHEMBL1837028)
Show SMILES Clc1cccc(Cn2c(Cn3nccn3)nnc2C2CCN(CC2)c2ccccn2)c1
Show InChI InChI=1S/C22H23ClN8/c23-19-5-3-4-17(14-19)15-30-21(16-31-25-10-11-26-31)27-28-22(30)18-7-12-29(13-8-18)20-6-1-2-9-24-20/h1-6,9-11,14,18H,7-8,12-13,15-16H2
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354895
PNG
(CHEMBL1837038)
Show SMILES COC(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C22H23ClN6O2/c1-31-22(30)28-13-16-12-17(23)5-6-18(16)29-20(14-28)25-26-21(29)15-7-10-27(11-8-15)19-4-2-3-9-24-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354896
PNG
(CHEMBL1837040)
Show SMILES CC(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C22H23ClN6O/c1-15(30)28-13-17-12-18(23)5-6-19(17)29-21(14-28)25-26-22(29)16-7-10-27(11-8-16)20-4-2-3-9-24-20/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354894
PNG
(CHEMBL1837037)
Show SMILES CN1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C21H23ClN6/c1-26-13-16-12-17(22)5-6-18(16)28-20(14-26)24-25-21(28)15-7-10-27(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 6.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354914
PNG
(CHEMBL1837017)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClN5/c1-14-22-23-19(25(14)17-7-5-16(20)6-8-17)15-9-12-24(13-10-15)18-4-2-3-11-21-18/h2-8,11,15H,9-10,12-13H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50114031
PNG
((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354915
PNG
(CHEMBL1837022)
Show SMILES CCCCc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C23H29N5/c1-2-3-11-22-25-26-23(28(22)18-19-9-5-4-6-10-19)20-13-16-27(17-14-20)21-12-7-8-15-24-21/h4-10,12,15,20H,2-3,11,13-14,16-18H2,1H3
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354916
PNG
(CHEMBL1837031)
Show SMILES Clc1ccc-2c(COCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
Show InChI InChI=1S/C20H20ClN5O/c21-16-4-5-17-15(11-16)12-27-13-19-23-24-20(26(17)19)14-6-9-25(10-7-14)18-3-1-2-8-22-18/h1-5,8,11,14H,6-7,9-10,12-13H2
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354917
PNG
(CHEMBL1837027)
Show SMILES C(c1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1)n1nccn1
Show InChI InChI=1S/C22H24N8/c1-2-6-18(7-3-1)16-29-21(17-30-24-12-13-25-30)26-27-22(29)19-9-14-28(15-10-19)20-8-4-5-11-23-20/h1-8,11-13,19H,9-10,14-17H2
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354898
PNG
(CHEMBL1834004)
Show SMILES Cc1ccc-2c(COCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
Show InChI InChI=1S/C21H23N5O/c1-15-5-6-18-17(12-15)13-27-14-20-23-24-21(26(18)20)16-7-10-25(11-8-16)19-4-2-3-9-22-19/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354918
PNG
(CHEMBL1837023)
Show SMILES CCOCc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C22H27N5O/c1-2-28-17-21-24-25-22(27(21)16-18-8-4-3-5-9-18)19-11-14-26(15-12-19)20-10-6-7-13-23-20/h3-10,13,19H,2,11-12,14-17H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354899
PNG
(CHEMBL1837024)
Show SMILES C(N1CCOCC1)c1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C24H30N6O/c1-2-6-20(7-3-1)18-30-23(19-28-14-16-31-17-15-28)26-27-24(30)21-9-12-29(13-10-21)22-8-4-5-11-25-22/h1-8,11,21H,9-10,12-19H2
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n/an/a 25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354900
PNG
(CHEMBL1837020)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1cccc(Cl)c1
Show InChI InChI=1S/C20H22ClN5/c1-15-23-24-20(26(15)14-16-5-4-6-18(21)13-16)17-8-11-25(12-9-17)19-7-2-3-10-22-19/h2-7,10,13,17H,8-9,11-12,14H2,1H3
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n/an/a 29n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354901
PNG
(CHEMBL1837014)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1-c1ccc(C)cc1
Show InChI InChI=1S/C20H23N5/c1-15-6-8-18(9-7-15)25-16(2)22-23-20(25)17-10-13-24(14-11-17)19-5-3-4-12-21-19/h3-9,12,17H,10-11,13-14H2,1-2H3
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n/an/a 71n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354902
PNG
(CHEMBL1837019)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1cccc(C)c1
Show InChI InChI=1S/C21H25N5/c1-16-6-5-7-18(14-16)15-26-17(2)23-24-21(26)19-9-12-25(13-10-19)20-8-3-4-11-22-20/h3-8,11,14,19H,9-10,12-13,15H2,1-2H3
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n/an/a 83n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354903
PNG
(CHEMBL1837035)
Show SMILES Clc1ccc-2c(CNCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
Show InChI InChI=1S/C20H21ClN6/c21-16-4-5-17-15(11-16)12-22-13-19-24-25-20(27(17)19)14-6-9-26(10-7-14)18-3-1-2-8-23-18/h1-5,8,11,14,22H,6-7,9-10,12-13H2
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354904
PNG
(CHEMBL1837018)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C20H23N5/c1-16-22-23-20(25(16)15-17-7-3-2-4-8-17)18-10-13-24(14-11-18)19-9-5-6-12-21-19/h2-9,12,18H,10-11,13-15H2,1H3
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n/an/a 117n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 119n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354905
PNG
(CHEMBL1837012)
Show SMILES COc1ccc(cc1)-n1c(C)nnc1C1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C20H23N5O/c1-15-22-23-20(25(15)17-6-8-18(26-2)9-7-17)16-10-13-24(14-11-16)19-5-3-4-12-21-19/h3-9,12,16H,10-11,13-14H2,1-2H3
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n/an/a 133n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354906
PNG
(CHEMBL1837030)
Show SMILES COc1ccc-2c(COCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
Show InChI InChI=1S/C21H23N5O2/c1-27-17-5-6-18-16(12-17)13-28-14-20-23-24-21(26(18)20)15-7-10-25(11-8-15)19-4-2-3-9-22-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 135n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354907
PNG
(CHEMBL1837013)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1-c1ccccc1C |(20.94,-16.85,;19.48,-16.37,;19,-14.91,;17.46,-14.91,;16.99,-16.37,;15.66,-17.15,;14.32,-16.39,;12.99,-17.17,;13.01,-18.71,;14.36,-19.47,;15.68,-18.69,;11.68,-19.49,;10.34,-18.73,;9.01,-19.52,;9.03,-21.06,;10.38,-21.82,;11.7,-21.03,;18.23,-17.27,;18.23,-18.81,;16.89,-19.58,;16.89,-21.12,;18.23,-21.89,;19.57,-21.12,;19.56,-19.58,;20.89,-18.8,)|
Show InChI InChI=1S/C20H23N5/c1-15-7-3-4-8-18(15)25-16(2)22-23-20(25)17-10-13-24(14-11-17)19-9-5-6-12-21-19/h3-9,12,17H,10-11,13-14H2,1-2H3
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n/an/a 199n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50334998
PNG
(3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazol...)
Show SMILES Cc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C21H17N3/c1-16-22-23-21(24(16)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-15H,1H3
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n/an/a 200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354908
PNG
(CHEMBL1837036)
Show SMILES CN1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccccc2C1
Show InChI InChI=1S/C21H24N6/c1-25-14-17-6-2-3-7-18(17)27-20(15-25)23-24-21(27)16-9-12-26(13-10-16)19-8-4-5-11-22-19/h2-8,11,16H,9-10,12-15H2,1H3
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n/an/a 272n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354910
PNG
(CHEMBL1837029)
Show SMILES C1CN(CCC1c1nnc2COCc3ccccc3-n12)c1ccccn1
Show InChI InChI=1S/C20H21N5O/c1-2-6-17-16(5-1)13-26-14-19-22-23-20(25(17)19)15-8-11-24(12-9-15)18-7-3-4-10-21-18/h1-7,10,15H,8-9,11-14H2
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n/an/a 345n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354909
PNG
(CHEMBL1837011)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1-c1ccccc1
Show InChI InChI=1S/C19H21N5/c1-15-21-22-19(24(15)17-7-3-2-4-8-17)16-10-13-23(14-11-16)18-9-5-6-12-20-18/h2-9,12,16H,10-11,13-14H2,1H3
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n/an/a 345n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354911
PNG
(CHEMBL1837016)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5/c1-14-25-26-19(28(14)17-7-5-16(6-8-17)20(21,22)23)15-9-12-27(13-10-15)18-4-2-3-11-24-18/h2-8,11,15H,9-10,12-13H2,1H3
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n/an/a 580n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354887
PNG
(CHEMBL1837025)
Show SMILES CN1CCN(Cc2nnc(C3CCN(CC3)c3ccccn3)n2Cc2ccccc2)CC1
Show InChI InChI=1S/C25H33N7/c1-29-15-17-30(18-16-29)20-24-27-28-25(32(24)19-21-7-3-2-4-8-21)22-10-13-31(14-11-22)23-9-5-6-12-26-23/h2-9,12,22H,10-11,13-20H2,1H3
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n/an/a 609n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
PDB

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n/an/a 610n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50354897
PNG
(CHEMBL1837041)
Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 715n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V2 receptor


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
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