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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50048395   
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
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50060426
PNG
(CHEMBL296161 | Dimethyl-[2-(5-[1,2,4]triazol-4-yl-...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50213961
PNG
(CHEMBL53739)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
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n/an/a 1.20n/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50060426
PNG
(CHEMBL296161 | Dimethyl-[2-(5-[1,2,4]triazol-4-yl-...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50213961
PNG
(CHEMBL53739)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50033437
PNG
(CHEMBL905 | MK 462 free base | N,N-dimethyl-2-[5-(...)
Show SMILES CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Show InChI InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50407356
PNG
(CHEMBL54265)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cncn1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-16-14-4-3-12(7-13(11)14)19-10-15-9-17-19/h3-4,7-10,16H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50407356
PNG
(CHEMBL54265)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cncn1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-16-14-4-3-12(7-13(11)14)19-10-15-9-17-19/h3-4,7-10,16H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 1d (5-HT1d) receptor


(Sus scrofa)
BDBM50033437
PNG
(CHEMBL905 | MK 462 free base | N,N-dimethyl-2-[5-(...)
Show SMILES CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Show InChI InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50060426
PNG
(CHEMBL296161 | Dimethyl-[2-(5-[1,2,4]triazol-4-yl-...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50213961
PNG
(CHEMBL53739)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50033437
PNG
(CHEMBL905 | MK 462 free base | N,N-dimethyl-2-[5-(...)
Show SMILES CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Show InChI InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50407356
PNG
(CHEMBL54265)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cncn1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-16-14-4-3-12(7-13(11)14)19-10-15-9-17-19/h3-4,7-10,16H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50213961
PNG
(CHEMBL53739)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50060426
PNG
(CHEMBL296161 | Dimethyl-[2-(5-[1,2,4]triazol-4-yl-...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50033437
PNG
(CHEMBL905 | MK 462 free base | N,N-dimethyl-2-[5-(...)
Show SMILES CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Show InChI InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50033437
PNG
(CHEMBL905 | MK 462 free base | N,N-dimethyl-2-[5-(...)
Show SMILES CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Show InChI InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50033437
PNG
(CHEMBL905 | MK 462 free base | N,N-dimethyl-2-[5-(...)
Show SMILES CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Show InChI InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50407356
PNG
(CHEMBL54265)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cncn1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-16-14-4-3-12(7-13(11)14)19-10-15-9-17-19/h3-4,7-10,16H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50060426
PNG
(CHEMBL296161 | Dimethyl-[2-(5-[1,2,4]triazol-4-yl-...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50213961
PNG
(CHEMBL53739)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50213961
PNG
(CHEMBL53739)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(cc12)-n1cnnc1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50407356
PNG
(CHEMBL54265)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cncn1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-16-14-4-3-12(7-13(11)14)19-10-15-9-17-19/h3-4,7-10,16H,5-6H2,1-2H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50060426
PNG
(CHEMBL296161 | Dimethyl-[2-(5-[1,2,4]triazol-4-yl-...)
Show SMILES CN(C)CCc1c[nH]c2ccc(cc12)-n1cnnc1
Show InChI InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2SX6GDH
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Ligand-Target Pair