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3 similar compounds to monomer 50207116

Compile data set for download or QSAR
Wt: 449.6
BDBM50207112
Wt: 498.6
BDBM50207118
Wt: 422.6
BDBM50207114

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50207112,50207118,50207114   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207112
PNG
(CHEMBL3967779)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
Show InChI InChI=1S/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21-
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PubMed
0.0900n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207114
PNG
(CHEMBL3892440)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17-
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0.0950n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207114
PNG
(CHEMBL3892440)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17-
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0.280n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207112
PNG
(CHEMBL3967779)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
Show InChI InChI=1S/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21-
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0.290n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207112
PNG
(CHEMBL3967779)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
Show InChI InChI=1S/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21-
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0.850n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50207114
PNG
(CHEMBL3892440)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17-
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1.30n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50207112
PNG
(CHEMBL3967779)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
Show InChI InChI=1S/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21-
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2.10n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207114
PNG
(CHEMBL3892440)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17-
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8.90n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50207118
PNG
(CHEMBL320659)
Show SMILES CCc1ccc(cc1)-c1ccc(cc1)C(=O)NC1CCCCN(CC(=O)Nc2cccc(CN)c2)C1=O
Show InChI InChI=1S/C30H34N4O3/c1-2-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29(36)33-27-8-3-4-17-34(30(27)37)20-28(35)32-26-7-5-6-22(18-26)19-31/h5-7,9-16,18,27H,2-4,8,17,19-20,31H2,1H3,(H,32,35)(H,33,36)
PDB
MMDB

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n/an/a 2.90E+3n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human tryptase.


Bioorg Med Chem Lett 14: 309-12 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.016
BindingDB Entry DOI: 10.7270/Q22F7MWG
More data for this
Ligand-Target Pair