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Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'rosen' and Initial = 't'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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0.0260 -60.4n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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0.120 -56.6n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards NK1 receptor in the striatal membranes of guinea pig


J Med Chem 36: 3197-201 (1993)


Article DOI: 10.1021/jm00073a022
BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards NK1 receptor in the striatal membranes of guinea pig


J Med Chem 36: 3197-201 (1993)


Article DOI: 10.1021/jm00073a022
BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014156
PNG
(4-(2-Methoxy-phenyl)-2-(5-methyl-1H-imidazol-4-ylm...)
Show SMILES COc1ccccc1-c1csc(Cc2[nH]cnc2C)n1
Show InChI InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)
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0.420n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014174
PNG
(2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole | CHE...)
Show SMILES C(c1cnc[nH]1)c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C13H11N3S/c1-2-4-10(5-3-1)12-8-17-13(16-12)6-11-7-14-9-15-11/h1-5,7-9H,6H2,(H,14,15)
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0.990n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013044
PNG
(1-Benzylguanidine | CHEMBL288640 | N-Benzyl-guanid...)
Show SMILES NC(=N)NCc1ccccc1
Show InChI InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013045
PNG
(3-[2-(2-Methyl-imidazol-1-ylmethyl)-thiazol-4-yl]-...)
Show SMILES Cc1nccn1Cc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H14N4S/c1-11-17-6-7-20(11)9-16-19-15(10-21-16)13-8-18-14-5-3-2-4-12(13)14/h2-8,10,18H,9H2,1H3
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013046
PNG
(1-(Thiophen-2-ylmethyl)guanidine | CHEMBL93064 | N...)
Show SMILES NC(=N)NCc1cccs1
Show InChI InChI=1S/C6H9N3S/c7-6(8)9-4-5-2-1-3-10-5/h1-3H,4H2,(H4,7,8,9)
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014164
PNG
(8-[2-(5-Methyl-1H-imidazol-4-ylmethyl)-thiazol-4-y...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1cccc2cccnc12
Show InChI InChI=1S/C17H14N4S/c1-11-14(20-10-19-11)8-16-21-15(9-22-16)13-6-2-4-12-5-3-7-18-17(12)13/h2-7,9-10H,8H2,1H3,(H,19,20)
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1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013040
PNG
(CHEMBL93244 | N-[4-(1H-Indol-3-yl)-thiazol-2-ylmet...)
Show SMILES CN(Cc1nc(cs1)-c1c[nH]c2ccccc12)C(N)=N
Show InChI InChI=1S/C14H15N5S/c1-19(14(15)16)7-13-18-12(8-20-13)10-6-17-11-5-3-2-4-9(10)11/h2-6,8,17H,7H2,1H3,(H3,15,16)
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>1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus (house mouse))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
The binding affinity was measured for 5-hydroxytryptamine 3 receptor on NG 108-15 cell line of mouse neuroblastoma-glioma cells in presence of [3H]5 ...


J Med Chem 33: 3020-3 (1990)


Article DOI: 10.1021/jm00173a017
BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011036
PNG
((S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1858-73 (1987)


Article DOI: 10.1021/jm00393a030
BindingDB Entry DOI: 10.7270/Q2TX3DCD
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014154
PNG
(2-(5-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C14H13N3S/c1-10-12(16-9-15-10)7-14-17-13(8-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antibacterial activity against Escherichia coli DHFR


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



New York Structural Biology Center

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase


ACS Med Chem Lett 4: 1091-6 (2013)


BindingDB Entry DOI: 10.7270/Q2VT1W2P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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1.70 -50.1n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014154
PNG
(2-(5-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C14H13N3S/c1-10-12(16-9-15-10)7-14-17-13(8-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)
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1.80n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014159
PNG
(4-(2-Fluoro-phenyl)-2-(5-methyl-1H-imidazol-4-ylme...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1F
Show InChI InChI=1S/C14H12FN3S/c1-9-12(17-8-16-9)6-14-18-13(7-19-14)10-4-2-3-5-11(10)15/h2-5,7-8H,6H2,1H3,(H,16,17)
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1.90n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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2.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50013039
PNG
(CHEMBL40260 | N-[4-(1H-Indol-3-yl)-thiazol-2-ylmet...)
Show SMILES NC(=N)NCc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C13H13N5S/c14-13(15)17-6-12-18-11(7-19-12)9-5-16-10-4-2-1-3-8(9)10/h1-5,7,16H,6H2,(H4,14,15,17)
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3.30n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50013039
PNG
(CHEMBL40260 | N-[4-(1H-Indol-3-yl)-thiazol-2-ylmet...)
Show SMILES NC(=N)NCc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C13H13N5S/c14-13(15)17-6-12-18-11(7-19-12)9-5-16-10-4-2-1-3-8(9)10/h1-5,7,16H,6H2,(H4,14,15,17)
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3.30n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of dihydrofolate reductase of Escherichia coli


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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3.80n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
The binding affinity was measured for 5-hydroxytryptamine 3 receptor on NG 108-15 cell line of mouse neuroblastoma-glioma cells in presence of [3H]5 ...


J Med Chem 33: 3020-3 (1990)


Article DOI: 10.1021/jm00173a017
BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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4.60 -47.6n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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8.70n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
The binding affinity was measured for 5-hydroxytryptamine 3 receptor on NG 108-15 cell line of mouse neuroblastoma-glioma cells in presence of [3H]5 ...


J Med Chem 33: 3020-3 (1990)


Article DOI: 10.1021/jm00173a017
BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013043
PNG
(3-[2-(5-Methyl-1H-imidazol-4-ylmethyl)-thiazol-4-y...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H14N4S/c1-10-14(19-9-18-10)6-16-20-15(8-21-16)12-7-17-13-5-3-2-4-11(12)13/h2-5,7-9,17H,6H2,1H3,(H,18,19)
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10n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50013043
PNG
(3-[2-(5-Methyl-1H-imidazol-4-ylmethyl)-thiazol-4-y...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H14N4S/c1-10-14(19-9-18-10)6-16-20-15(8-21-16)12-7-17-13-5-3-2-4-11(12)13/h2-5,7-9,17H,6H2,1H3,(H,18,19)
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10n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50013043
PNG
(3-[2-(5-Methyl-1H-imidazol-4-ylmethyl)-thiazol-4-y...)
Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H14N4S/c1-10-14(19-9-18-10)6-16-20-15(8-21-16)12-7-17-13-5-3-2-4-11(12)13/h2-5,7-9,17H,6H2,1H3,(H,18,19)
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12n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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12n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
The binding affinity was measured for 5-hydroxytryptamine 3 receptor on NG 108-15 cell line of mouse neuroblastoma-glioma cells in presence of [3H]5 ...


J Med Chem 33: 3020-3 (1990)


Article DOI: 10.1021/jm00173a017
BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014600
PNG
(3-[2-(1H-Imidazol-4-ylmethyl)-thiazol-4-yl]-1H-ind...)
Show SMILES C(c1cnc[nH]1)c1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H12N4S/c1-2-4-13-11(3-1)12(7-17-13)14-8-20-15(19-14)5-10-6-16-9-18-10/h1-4,6-9,17H,5H2,(H,16,18)
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14n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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16n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Biochemistry 51: 7046-53 (2012)


Article DOI: 10.1021/bi300955k
BindingDB Entry DOI: 10.7270/Q2J101R6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells


J Med Chem 33: 2715-20 (1990)


Article DOI: 10.1021/jm00172a006
BindingDB Entry DOI: 10.7270/Q2H995S5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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18 -44.2n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50033658
PNG
(Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Sarcosine-Leu-Met(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
Show InChI InChI=1S/C64H100N18O15S/c1-37(2)34-46(58(90)74-42(53(69)85)28-33-98(4,96)97)78-54(86)38(3)73-57(89)47(35-39-16-7-5-8-17-39)80-59(91)48(36-40-18-9-6-10-19-40)79-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-60(92)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-61(93)49-22-14-31-81(49)62(94)41(66)20-13-30-72-64(70)71/h5-10,16-19,37-38,41-50H,11-15,20-36,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,85)(H,73,89)(H,74,90)(H,75,87)(H,76,92)(H,77,93)(H,78,86)(H,79,88)(H,80,91)(H4,70,71,72)/t38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against NK1 receptor


J Med Chem 36: 3197-201 (1993)


Article DOI: 10.1021/jm00073a022
BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308418
PNG
(CHEMBL605824 | N-[2-(N',N'-diisopropylamin...)
Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C
Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)
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21n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Biochemistry 51: 7046-53 (2012)


Article DOI: 10.1021/bi300955k
BindingDB Entry DOI: 10.7270/Q2J101R6
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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51n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against NK1 receptor


J Med Chem 36: 3197-201 (1993)


Article DOI: 10.1021/jm00073a022
BindingDB Entry DOI: 10.7270/Q29887NM
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013038
PNG
(1-(Pyridin-3-ylmethyl)guanidine | CHEMBL93964 | N-...)
Show SMILES NC(=N)NCc1ccccn1
Show InChI InChI=1S/C7H10N4/c8-7(9)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H4,8,9,11)
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82n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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110 -39.7n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Serotonin 3 receptor (5HT3)


(Mus musculus)
BDBM50013042
PNG
(CHEMBL92180 | N-(4-Methyl-thiazol-2-ylmethyl)-guan...)
Show SMILES Cc1csc(CNC(N)=N)n1
Show InChI InChI=1S/C6H10N4S/c1-4-3-11-5(10-4)2-9-6(7)8/h3H,2H2,1H3,(H4,7,8,9)
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116n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells


J Med Chem 33: 2721-5 (1990)


Article DOI: 10.1021/jm00172a007
BindingDB Entry DOI: 10.7270/Q2CJ8F2V
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50014601
PNG
(2-(2-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...)
Show SMILES Cc1ncc(Cc2nc(cs2)-c2ccccc2)[nH]1
Show InChI InChI=1S/C14H13N3S/c1-10-15-8-12(16-10)7-14-17-13(9-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)
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226n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 33: 13-6 (1990)


Article DOI: 10.1021/jm00163a003
BindingDB Entry DOI: 10.7270/Q29S1RNB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM120262
PNG
(EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...)
Show SMILES CC[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
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250 -37.7n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50222218
PNG
(CHEBI:51137 | MIANSERIN | Mianserin)
Show SMILES CN1CCN2C(C1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
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252n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
The binding affinity was measured for 5-hydroxytryptamine 3 receptor on NG 108-15 cell line of mouse neuroblastoma-glioma cells in presence of [3H]5 ...


J Med Chem 33: 3020-3 (1990)


Article DOI: 10.1021/jm00173a017
BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM120263
PNG
(N-methylacridinium)
Show SMILES C[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C14H12N/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3/q+1
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310 -37.1n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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361n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
The binding affinity was measured for 5-hydroxytryptamine 3 receptor on NG 108-15 cell line of mouse neuroblastoma-glioma cells in presence of [3H]5 ...


J Med Chem 33: 3020-3 (1990)


Article DOI: 10.1021/jm00173a017
BindingDB Entry DOI: 10.7270/Q2VM4FGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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460 -36.2n/an/an/an/an/a7.025



Mayo Clinic



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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600n/an/an/an/an/an/an/an/a



New York Structural Biology Center

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase


ACS Med Chem Lett 4: 1091-6 (2013)


BindingDB Entry DOI: 10.7270/Q2VT1W2P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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