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3 similar compounds to monomer 50039824

Compile data set for download or QSAR
Wt: 415.4
BDBM50454759
Wt: 415.4
BDBM50044418
Wt: 413.4
BDBM50056029

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50454759,50044418,50056029   
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 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50044418
PNG
(4-Fluoro-N-{2-[4-(2-hydroxymethyl-2,3-dihydro-benz...)
Show SMILES OCC1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)
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0.600n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317 (1994)


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50056029
PNG
(CHEMBL316960 | N-{2-[4-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES CC1CN(CC(C)N1CCNC(=O)c1ccc(F)cc1)c1cccc2OCCOc12
Show InChI InChI=1S/C23H28FN3O3/c1-16-14-26(20-4-3-5-21-22(20)30-13-12-29-21)15-17(2)27(16)11-10-25-23(28)18-6-8-19(24)9-7-18/h3-9,16-17H,10-15H2,1-2H3,(H,25,28)
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PubMed
1n/an/an/an/an/an/an/an/a



Solvay Pharma

Curated by ChEMBL


Assay Description
Binding affinity was evaluated by determining in vitro displacement of [3H]-8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition si...


J Med Chem 40: 300-12 (1997)


Article DOI: 10.1021/jm960496o
BindingDB Entry DOI: 10.7270/Q27W6B96
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50454759
PNG
(FLESINOXAN | Flesinoxan)
Show SMILES OC[C@H]1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Solvay Pharma

Curated by ChEMBL


Assay Description
Binding affinity was evaluated by determining in vitro displacement of [3H]-8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition si...


J Med Chem 40: 300-12 (1997)


Article DOI: 10.1021/jm960496o
BindingDB Entry DOI: 10.7270/Q27W6B96
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50454759
PNG
(FLESINOXAN | Flesinoxan)
Show SMILES OC[C@H]1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Solvay Pharma

Curated by ChEMBL


Assay Description
Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes


Bioorg Med Chem Lett 8: 2457-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00406-5
BindingDB Entry DOI: 10.7270/Q2KS6SQ1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50044418
PNG
(4-Fluoro-N-{2-[4-(2-hydroxymethyl-2,3-dihydro-benz...)
Show SMILES OCC1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)
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2.90n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells


J Med Chem 36: 2208-18 (1993)


Article DOI: 10.1021/jm00067a018
BindingDB Entry DOI: 10.7270/Q27D2T69
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50044418
PNG
(4-Fluoro-N-{2-[4-(2-hydroxymethyl-2,3-dihydro-benz...)
Show SMILES OCC1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)
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3n/an/an/an/an/an/an/an/a



INSERM U.288

Curated by PDSP Ki Database




Neuropsychopharmacology 3: 349-60 (1990)


BindingDB Entry DOI: 10.7270/Q2N29VFS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50044418
PNG
(4-Fluoro-N-{2-[4-(2-hydroxymethyl-2,3-dihydro-benz...)
Show SMILES OCC1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)
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7.76n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317 (1994)


BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50454759
PNG
(FLESINOXAN | Flesinoxan)
Show SMILES OC[C@H]1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
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Article
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140n/an/an/an/an/an/an/an/a



Solvay Pharma

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-spiperone from Dopamine receptor D2 binding site in rat striatum.


J Med Chem 40: 300-12 (1997)


Article DOI: 10.1021/jm960496o
BindingDB Entry DOI: 10.7270/Q27W6B96
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50454759
PNG
(FLESINOXAN | Flesinoxan)
Show SMILES OC[C@H]1COc2c(O1)cccc2N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
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PubMed
n/an/an/an/a 6.60n/an/an/an/a



Solvay Pharma

Curated by ChEMBL


Assay Description
Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 2457-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00406-5
BindingDB Entry DOI: 10.7270/Q2KS6SQ1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50056029
PNG
(CHEMBL316960 | N-{2-[4-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES CC1CN(CC(C)N1CCNC(=O)c1ccc(F)cc1)c1cccc2OCCOc12
Show InChI InChI=1S/C23H28FN3O3/c1-16-14-26(20-4-3-5-21-22(20)30-13-12-29-21)15-17(2)27(16)11-10-25-23(28)18-6-8-19(24)9-7-18/h3-9,16-17H,10-15H2,1-2H3,(H,25,28)
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n/an/an/an/a 0.780n/an/an/an/a



Solvay Pharma

Curated by ChEMBL


Assay Description
In vitro potency at human 5-hydroxytryptamine 1A receptor in inhibiting forskolin-stimulated accumulation of intracellular cAMP


J Med Chem 40: 300-12 (1997)


Article DOI: 10.1021/jm960496o
BindingDB Entry DOI: 10.7270/Q27W6B96
More data for this
Ligand-Target Pair