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BDBM50210641 (S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methylpiperazin-1-yl)ethyl)isochroman-6-carboxamide::CHEMBL391272

SMILES: C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1

InChI Key: InChIKey=RRWISUYOSRHAFZ-QYBDOPJKSA-N

Data: 5 KI

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 5 hits for monomerid = 50210641   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50210641
PNG
((S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methyl...)
Show SMILES C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C27H30FN3O2/c1-18-17-31(24-6-3-19-15-23(28)5-2-20(19)16-24)12-11-30(18)10-8-26-25-7-4-22(27(29)32)14-21(25)9-13-33-26/h2-7,14-16,18,26H,8-13,17H2,1H3,(H2,29,32)/t18-,26-/m0/s1
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Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human 5HT transpoter expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3344-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.101
BindingDB Entry DOI: 10.7270/Q20V8CG3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50210641
PNG
((S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methyl...)
Show SMILES C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C27H30FN3O2/c1-18-17-31(24-6-3-19-15-23(28)5-2-20(19)16-24)12-11-30(18)10-8-26-25-7-4-22(27(29)32)14-21(25)9-13-33-26/h2-7,14-16,18,26H,8-13,17H2,1H3,(H2,29,32)/t18-,26-/m0/s1
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14n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]GR125743 from human 5HT1D expressed in LM(tk-) cells


Bioorg Med Chem Lett 17: 3344-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.101
BindingDB Entry DOI: 10.7270/Q20V8CG3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50210641
PNG
((S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methyl...)
Show SMILES C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C27H30FN3O2/c1-18-17-31(24-6-3-19-15-23(28)5-2-20(19)16-24)12-11-30(18)10-8-26-25-7-4-22(27(29)32)14-21(25)9-13-33-26/h2-7,14-16,18,26H,8-13,17H2,1H3,(H2,29,32)/t18-,26-/m0/s1
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Article
PubMed
307n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells


Bioorg Med Chem Lett 17: 3344-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.101
BindingDB Entry DOI: 10.7270/Q20V8CG3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50210641
PNG
((S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methyl...)
Show SMILES C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C27H30FN3O2/c1-18-17-31(24-6-3-19-15-23(28)5-2-20(19)16-24)12-11-30(18)10-8-26-25-7-4-22(27(29)32)14-21(25)9-13-33-26/h2-7,14-16,18,26H,8-13,17H2,1H3,(H2,29,32)/t18-,26-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]GR125743 from human 5HT1B expressed in LM(tk-) cells


Bioorg Med Chem Lett 17: 3344-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.101
BindingDB Entry DOI: 10.7270/Q20V8CG3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50210641
PNG
((S)-1-(2-((S)-4-(6-fluoronaphthalen-2-yl)-2-methyl...)
Show SMILES C[C@H]1CN(CCN1CC[C@@H]1OCCc2cc(ccc12)C(N)=O)c1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C27H30FN3O2/c1-18-17-31(24-6-3-19-15-23(28)5-2-20(19)16-24)12-11-30(18)10-8-26-25-7-4-22(27(29)32)14-21(25)9-13-33-26/h2-7,14-16,18,26H,8-13,17H2,1H3,(H2,29,32)/t18-,26-/m0/s1
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1.17E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes


Bioorg Med Chem Lett 17: 3344-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.101
BindingDB Entry DOI: 10.7270/Q20V8CG3
More data for this
Ligand-Target Pair