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PubMed code 24900481

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086051
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES COc1cc2CCN(C(=O)Nc3cccc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C22H18F3N3O2/c1-30-20-11-15-7-9-28(19(15)12-18(20)22(23,24)25)21(29)27-17-6-2-4-14(10-17)16-5-3-8-26-13-16/h2-6,8,10-13H,7,9H2,1H3,(H,27,29)
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396033
PNG
(CHEMBL2169982)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(cc(c3)C(F)(F)F)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C23H17F6N3O2/c1-34-20-9-13-4-6-32(19(13)11-18(20)23(27,28)29)21(33)31-17-8-15(14-3-2-5-30-12-14)7-16(10-17)22(24,25)26/h2-3,5,7-12H,4,6H2,1H3,(H,31,33)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086062
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(Br)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C22H17BrF3N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086056
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396034
PNG
(CHEMBL586213 | TCMDC-139046)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C23H17F6N3O3/c1-34-20-9-13-4-6-32(19(13)11-18(20)22(24,25)26)21(33)31-16-7-15(14-3-2-5-30-12-14)8-17(10-16)35-23(27,28)29/h2-3,5,7-12H,4,6H2,1H3,(H,31,33)
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396038
PNG
(CHEMBL2169978)
Show SMILES COc1ccc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2c1
Show InChI InChI=1S/C22H18F3N3O3/c1-30-18-5-4-14-6-8-28(20(14)12-18)21(29)27-17-9-16(15-3-2-7-26-13-15)10-19(11-17)31-22(23,24)25/h2-5,7,9-13H,6,8H2,1H3,(H,27,29)
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396037
PNG
(CHEMBL2169979)
Show SMILES OCc1ccc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2c1
Show InChI InChI=1S/C22H18F3N3O3/c23-22(24,25)31-19-10-17(16-2-1-6-26-12-16)9-18(11-19)27-21(30)28-7-5-15-4-3-14(13-29)8-20(15)28/h1-4,6,8-12,29H,5,7,13H2,(H,27,30)
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396032
PNG
(CHEMBL2169985)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(Br)cc(OC(F)(F)F)c3)c2cc1C(F)(F)F
Show InChI InChI=1S/C18H13BrF6N2O3/c1-29-15-4-9-2-3-27(14(9)8-13(15)17(20,21)22)16(28)26-11-5-10(19)6-12(7-11)30-18(23,24)25/h4-8H,2-3H2,1H3,(H,26,28)
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n/an/a 390n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396030
PNG
(CHEMBL2169991)
Show SMILES Fc1ccc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2c1
Show InChI InChI=1S/C21H15F4N3O2/c22-16-4-3-13-5-7-28(19(13)10-16)20(29)27-17-8-15(14-2-1-6-26-12-14)9-18(11-17)30-21(23,24)25/h1-4,6,8-12H,5,7H2,(H,27,29)
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396031
PNG
(CHEMBL2169990)
Show SMILES FC(F)(F)Oc1cc(NC(=O)N2CCc3ccccc23)cc(c1)-c1cccnc1
Show InChI InChI=1S/C21H16F3N3O2/c22-21(23,24)29-18-11-16(15-5-3-8-25-13-15)10-17(12-18)26-20(28)27-9-7-14-4-1-2-6-19(14)27/h1-6,8,10-13H,7,9H2,(H,26,28)
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n/an/a 1.25E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50396034
PNG
(CHEMBL586213 | TCMDC-139046)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C23H17F6N3O3/c1-34-20-9-13-4-6-32(19(13)11-18(20)22(24,25)26)21(33)31-16-7-15(14-3-2-5-30-12-14)8-17(10-16)35-23(27,28)29/h2-3,5,7-12H,4,6H2,1H3,(H,31,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using 7-methoxy-4-triflouromethylcoumarin-3-acetic acid as substrate incubated for 30 mins prior to substrate addition mea...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396035
PNG
(CHEMBL2169981)
Show SMILES CN1CCN(CC1)c1cc2N(CCc2cc1Cl)C(=O)Nc1cc(OC(F)(F)F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C26H25ClF3N5O2/c1-33-7-9-34(10-8-33)24-15-23-17(13-22(24)27)4-6-35(23)25(36)32-20-11-19(18-3-2-5-31-16-18)12-21(14-20)37-26(28,29)30/h2-3,5,11-16H,4,6-10H2,1H3,(H,32,36)
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50396034
PNG
(CHEMBL586213 | TCMDC-139046)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C23H17F6N3O3/c1-34-20-9-13-4-6-32(19(13)11-18(20)22(24,25)26)21(33)31-16-7-15(14-3-2-5-30-12-14)8-17(10-16)35-23(27,28)29/h2-3,5,7-12H,4,6H2,1H3,(H,31,33)
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n/an/a 1.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using 4-methylaminomethyl-7-methoxycoumarin as substrate incubated for 30 mins prior to substrate addition measured up to ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396039
PNG
(CHEMBL2169977)
Show SMILES Fc1cccc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c12
Show InChI InChI=1S/C21H15F4N3O2/c22-18-5-1-3-13-6-8-28(19(13)18)20(29)27-16-9-15(14-4-2-7-26-12-14)10-17(11-16)30-21(23,24)25/h1-5,7,9-12H,6,8H2,(H,27,29)
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50396036
PNG
(CHEMBL2169980)
Show SMILES CN1CCN(CC1)c1ccc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2c1
Show InChI InChI=1S/C26H26F3N5O2/c1-32-9-11-33(12-10-32)22-5-4-18-6-8-34(24(18)16-22)25(35)31-21-13-20(19-3-2-7-30-17-19)14-23(15-21)36-26(27,28)29/h2-5,7,13-17H,6,8-12H2,1H3,(H,31,35)
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n/an/a>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin ...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50396034
PNG
(CHEMBL586213 | TCMDC-139046)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C23H17F6N3O3/c1-34-20-9-13-4-6-32(19(13)11-18(20)22(24,25)26)21(33)31-16-7-15(14-3-2-5-30-12-14)8-17(10-16)35-23(27,28)29/h2-3,5,7-12H,4,6H2,1H3,(H,31,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate incubated for 30 mins prior to substrate addition measured up to 10 mins by fluori...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50396034
PNG
(CHEMBL586213 | TCMDC-139046)
Show SMILES COc1cc2CCN(C(=O)Nc3cc(OC(F)(F)F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
Show InChI InChI=1S/C23H17F6N3O3/c1-34-20-9-13-4-6-32(19(13)11-18(20)22(24,25)26)21(33)31-16-7-15(14-3-2-5-30-12-14)8-17(10-16)35-23(27,28)29/h2-3,5,7-12H,4,6H2,1H3,(H,31,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 using 3-butyryl-7-methoxycoumarin as substrate incubated for 30 mins prior to substrate addition measured up to 10 mins b...


ACS Med Chem Lett 3: 373-377 (2012)


Article DOI: 10.1021/ml300008j
BindingDB Entry DOI: 10.7270/Q2PZ59X6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%