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BDBM50060429 (R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylamino}-ethanol::CHEMBL313714

SMILES: OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1

InChI Key: InChIKey=HNKDAQNYMJNLCC-SANMLTNESA-N

Data: 1 KI  12 IC50  3 EC50

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 16 hits for monomerid = 50060429   
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
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



NPS Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)


Bioorg Med Chem Lett 13: 4409-13 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.025
BindingDB Entry DOI: 10.7270/Q2HT2NR1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 185n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]-5-HT binding displacement.


J Med Chem 40: 3497-500 (1997)


Article DOI: 10.1021/jm9704558
BindingDB Entry DOI: 10.7270/Q2JQ103J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]-5-HT displacement.


J Med Chem 40: 3497-500 (1997)


Article DOI: 10.1021/jm9704558
BindingDB Entry DOI: 10.7270/Q2JQ103J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Agonist induced [35S]-GTP-gammaS, binding in CHO cells expressing 5-HT 1d receptor


J Med Chem 41: 2667-70 (1998)


Article DOI: 10.1021/jm980204e
BindingDB Entry DOI: 10.7270/Q22Z14PW
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned rat 5-hydroxytryptamine 7 receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
HTR6


(RAT)
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned rat 5-hydroxytryptamine 6 receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1E receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(HUMAN)
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1F receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 5A receptor receptor stably expressed in CHO cells


J Med Chem 42: 4981-5001 (2000)


Article DOI: 10.1021/jm9910021
BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Measurement of agonist induced [35S]-GTP-gammaS, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.


J Med Chem 40: 3497-500 (1997)


Article DOI: 10.1021/jm9704558
BindingDB Entry DOI: 10.7270/Q2JQ103J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))
BDBM50060429
PNG
((R)-2-(4-Fluoro-phenyl)-2-{1-[3-(5-[1,2,4]triazol-...)
Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O/c27-21-5-3-19(4-6-21)26(16-34)31-22-9-12-32(13-10-22)11-1-2-20-15-28-25-8-7-23(14-24(20)25)33-17-29-30-18-33/h3-8,14-15,17-18,22,26,28,31,34H,1-2,9-13,16H2/t26-/m0/s1
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Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells


J Med Chem 41: 2667-70 (1998)


Article DOI: 10.1021/jm980204e
BindingDB Entry DOI: 10.7270/Q22Z14PW
More data for this
Ligand-Target Pair