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Compile Data Set for Download or QSAR

Found 86 hits from ArQule Inc   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143951
PNG
(1-Allyloxy-3-{4-[(4-chloro-phenyl)-phenyl-methyl]-...)
Show SMILES OC(COCC=C)CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H29ClN2O2/c1-2-16-28-18-22(27)17-25-12-14-26(15-13-25)23(19-6-4-3-5-7-19)20-8-10-21(24)11-9-20/h2-11,22-23,27H,1,12-18H2
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100n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143948
PNG
(1-Phenoxy-3-{4-[phenyl-(4-trifluoromethyl-phenyl)-...)
Show SMILES OC(COc1ccccc1)CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H29F3N2O2/c28-27(29,30)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)32-17-15-31(16-18-32)19-24(33)20-34-25-9-5-2-6-10-25/h1-14,24,26,33H,15-20H2
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600n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143952
PNG
(CHEMBL59712 | N-{1-[2-Hydroxy-3-(4-methoxy-phenoxy...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(OC)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C29H34N2O5/c1-34-26-10-8-22(9-11-26)29(33)31(23-6-4-3-5-7-23)24-16-18-30(19-17-24)20-25(32)21-36-28-14-12-27(35-2)13-15-28/h3-15,24-25,32H,16-21H2,1-2H3
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700n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143958
PNG
(CHEMBL63060 | N-(4-Fluoro-phenyl)-N-{1-[2-hydroxy-...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccccc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN2O4/c1-34-26-11-13-27(14-12-26)35-20-25(32)19-30-17-15-24(16-18-30)31(23-9-7-22(29)8-10-23)28(33)21-5-3-2-4-6-21/h2-14,24-25,32H,15-20H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143949
PNG
(CHEMBL60843 | N-Benzyl-2-{4-[3-(2,6-dimethyl-pheno...)
Show SMILES Cc1cccc(C)c1OCC(O)CN1CCN(CC1)C(C(=O)NCc1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H36F3N3O3/c1-22-7-6-8-23(2)29(22)40-21-27(38)20-36-15-17-37(18-16-36)28(25-11-13-26(14-12-25)31(32,33)34)30(39)35-19-24-9-4-3-5-10-24/h3-14,27-28,38H,15-21H2,1-2H3,(H,35,39)
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1.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143945
PNG
(4-Chloro-N-{1-[2-hydroxy-3-(4-methoxy-phenoxy)-pro...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C28H31ClN2O4/c1-34-26-11-13-27(14-12-26)35-20-25(32)19-30-17-15-24(16-18-30)31(23-5-3-2-4-6-23)28(33)21-7-9-22(29)10-8-21/h2-14,24-25,32H,15-20H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143962
PNG
(CHEMBL62878 | N-(2-{4-[3-(4-Chloro-phenoxy)-2-hydr...)
Show SMILES OC(COc1ccc(Cl)cc1)CN1CCN(CC1)C(CNC(=O)c1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31ClF3N3O3/c30-24-10-12-26(13-11-24)39-20-25(37)19-35-14-16-36(17-15-35)27(21-4-2-1-3-5-21)18-34-28(38)22-6-8-23(9-7-22)29(31,32)33/h1-13,25,27,37H,14-20H2,(H,34,38)
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1.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143964
PNG
(4-Chloro-N-(4-fluoro-phenyl)-N-{1-[2-hydroxy-3-(4-...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H30ClFN2O4/c1-35-26-10-12-27(13-11-26)36-19-25(33)18-31-16-14-24(15-17-31)32(23-8-6-22(30)7-9-23)28(34)20-2-4-21(29)5-3-20/h2-13,24-25,33H,14-19H2,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143950
PNG
(CHEMBL305591 | N-Benzyl-2-{4-[3-(2,6-dimethyl-phen...)
Show SMILES Cc1cccc(C)c1OCC(O)CN1CCN(CC1)C(C(=O)NCc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H36FN3O3/c1-22-7-6-8-23(2)29(22)37-21-27(35)20-33-15-17-34(18-16-33)28(25-11-13-26(31)14-12-25)30(36)32-19-24-9-4-3-5-10-24/h3-14,27-28,35H,15-21H2,1-2H3,(H,32,36)
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2.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143967
PNG
(CHEMBL60568 | N-Benzyl-2-{4-[3-(2,6-dimethyl-pheno...)
Show SMILES Cc1ccc(cc1)C(N1CCN(CC(O)COc2c(C)cccc2C)CC1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H39N3O3/c1-23-12-14-27(15-13-23)29(31(36)32-20-26-10-5-4-6-11-26)34-18-16-33(17-19-34)21-28(35)22-37-30-24(2)8-7-9-25(30)3/h4-15,28-29,35H,16-22H2,1-3H3,(H,32,36)
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2.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143971
PNG
(CHEMBL59644 | N-Benzyl-2-{4-[2-hydroxy-3-(4-methox...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(C(=O)NCc2ccccc2)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C30H34F3N3O4/c1-39-26-11-13-27(14-12-26)40-21-25(37)20-35-15-17-36(18-16-35)28(23-7-9-24(10-8-23)30(31,32)33)29(38)34-19-22-5-3-2-4-6-22/h2-14,25,28,37H,15-21H2,1H3,(H,34,38)
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2.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143961
PNG
(CHEMBL62240 | N-{1-[2-Hydroxy-3-(4-methoxy-phenoxy...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C28H32N2O4/c1-33-26-12-14-27(15-13-26)34-21-25(31)20-29-18-16-24(17-19-29)30(23-10-6-3-7-11-23)28(32)22-8-4-2-5-9-22/h2-15,24-25,31H,16-21H2,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143974
PNG
(2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-p...)
Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3c(C)cccc3C)CC2)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C32H38F3N3O4/c1-22-5-4-6-23(2)30(22)42-21-27(39)20-37-15-17-38(18-16-37)29(25-9-11-26(12-10-25)32(33,34)35)31(40)36-19-24-7-13-28(41-3)14-8-24/h4-14,27,29,39H,15-21H2,1-3H3,(H,36,40)
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2.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143968
PNG
(4-Fluoro-N-(2-{4-[2-hydroxy-3-(4-methoxy-phenoxy)-...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C29H34FN3O4/c1-36-26-11-13-27(14-12-26)37-21-25(34)20-32-15-17-33(18-16-32)28(22-5-3-2-4-6-22)19-31-29(35)23-7-9-24(30)10-8-23/h2-14,25,28,34H,15-21H2,1H3,(H,31,35)
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3.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143976
PNG
(2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-p...)
Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3c(C)cccc3C)CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C31H38FN3O4/c1-22-5-4-6-23(2)30(22)39-21-27(36)20-34-15-17-35(18-16-34)29(25-9-11-26(32)12-10-25)31(37)33-19-24-7-13-28(38-3)14-8-24/h4-14,27,29,36H,15-21H2,1-3H3,(H,33,37)
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3.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143970
PNG
(CHEMBL61336 | N-(2-{4-[2-Hydroxy-3-(4-methoxy-phen...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccc(cc2)C(F)(F)F)c2ccccc2)cc1
Show InChI InChI=1S/C30H34F3N3O4/c1-39-26-11-13-27(14-12-26)40-21-25(37)20-35-15-17-36(18-16-35)28(22-5-3-2-4-6-22)19-34-29(38)23-7-9-24(10-8-23)30(31,32)33/h2-14,25,28,37H,15-21H2,1H3,(H,34,38)
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3.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143954
PNG
(CHEMBL433100 | N-(4-Fluoro-phenyl)-N-{1-[2-hydroxy...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(OC)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H33FN2O5/c1-35-26-9-3-21(4-10-26)29(34)32(23-7-5-22(30)6-8-23)24-15-17-31(18-16-24)19-25(33)20-37-28-13-11-27(36-2)12-14-28/h3-14,24-25,33H,15-20H2,1-2H3
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3.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143956
PNG
(2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-p...)
Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3c(C)cccc3C)CC2)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C32H41N3O4/c1-23-8-12-27(13-9-23)30(32(37)33-20-26-10-14-29(38-4)15-11-26)35-18-16-34(17-19-35)21-28(36)22-39-31-24(2)6-5-7-25(31)3/h5-15,28,30,36H,16-22H2,1-4H3,(H,33,37)
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3.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143955
PNG
(2-{4-[2-Hydroxy-3-(4-methoxy-phenoxy)-propyl]-pipe...)
Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3ccc(OC)cc3)CC2)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C31H36F3N3O5/c1-40-26-9-3-22(4-10-26)19-35-30(39)29(23-5-7-24(8-6-23)31(32,33)34)37-17-15-36(16-18-37)20-25(38)21-42-28-13-11-27(41-2)12-14-28/h3-14,25,29,38H,15-21H2,1-2H3,(H,35,39)
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4.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143973
PNG
(CHEMBL291629 | N-Benzyl-2-{4-[2-hydroxy-3-(4-metho...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C30H37N3O4/c1-23-8-10-25(11-9-23)29(30(35)31-20-24-6-4-3-5-7-24)33-18-16-32(17-19-33)21-26(34)22-37-28-14-12-27(36-2)13-15-28/h3-15,26,29,34H,16-22H2,1-2H3,(H,31,35)
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4.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143959
PNG
(CHEMBL61283 | N-(2-{4-[3-(4-Chloro-phenoxy)-2-hydr...)
Show SMILES COc1ccc(cc1)C(=O)NCC(N1CCN(CC(O)COc2ccc(Cl)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H34ClN3O4/c1-36-26-11-7-23(8-12-26)29(35)31-19-28(22-5-3-2-4-6-22)33-17-15-32(16-18-33)20-25(34)21-37-27-13-9-24(30)10-14-27/h2-14,25,28,34H,15-21H2,1H3,(H,31,35)
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4.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143946
PNG
(CHEMBL64177 | N-(2-{4-[2-Hydroxy-3-(4-methoxy-phen...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C29H35N3O4/c1-35-26-12-14-27(15-13-26)36-22-25(33)21-31-16-18-32(19-17-31)28(23-8-4-2-5-9-23)20-30-29(34)24-10-6-3-7-11-24/h2-15,25,28,33H,16-22H2,1H3,(H,30,34)
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4.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143957
PNG
(CHEMBL60847 | N-Benzyl-2-(4-fluoro-phenyl)-2-{4-[2...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H34FN3O4/c1-36-26-11-13-27(14-12-26)37-21-25(34)20-32-15-17-33(18-16-32)28(23-7-9-24(30)10-8-23)29(35)31-19-22-5-3-2-4-6-22/h2-14,25,28,34H,15-21H2,1H3,(H,31,35)
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5.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143972
PNG
(2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-p...)
Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3c(C)cccc3C)CC2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C32H41N3O5/c1-23-6-5-7-24(2)31(23)40-22-27(36)21-34-16-18-35(19-17-34)30(26-10-14-29(39-4)15-11-26)32(37)33-20-25-8-12-28(38-3)13-9-25/h5-15,27,30,36H,16-22H2,1-4H3,(H,33,37)
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5.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143965
PNG
(CHEMBL60666 | N-(2-{4-[3-(4-Chloro-phenoxy)-2-hydr...)
Show SMILES COc1ccccc1C(=O)NCC(N1CCN(CC(O)COc2ccc(Cl)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H34ClN3O4/c1-36-28-10-6-5-9-26(28)29(35)31-19-27(22-7-3-2-4-8-22)33-17-15-32(16-18-33)20-24(34)21-37-25-13-11-23(30)12-14-25/h2-14,24,27,34H,15-21H2,1H3,(H,31,35)
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7.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143947
PNG
(4-Fluoro-N-{2-[4-(2-hydroxy-3-phenoxy-propyl)-pipe...)
Show SMILES OC(COc1ccccc1)CN1CCN(CC1)C(CNC(=O)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C28H32FN3O3/c29-24-13-11-23(12-14-24)28(34)30-19-27(22-7-3-1-4-8-22)32-17-15-31(16-18-32)20-25(33)21-35-26-9-5-2-6-10-26/h1-14,25,27,33H,15-21H2,(H,30,34)
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7.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143975
PNG
(2-(4-Fluoro-phenyl)-2-{4-[2-hydroxy-3-(4-methoxy-p...)
Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3ccc(OC)cc3)CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C30H36FN3O5/c1-37-26-9-3-22(4-10-26)19-32-30(36)29(23-5-7-24(31)8-6-23)34-17-15-33(16-18-34)20-25(35)21-39-28-13-11-27(38-2)12-14-28/h3-14,25,29,35H,15-21H2,1-2H3,(H,32,36)
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7.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143960
PNG
(CHEMBL64688 | N-(2-{4-[2-Hydroxy-3-(4-methoxy-phen...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccccc2OC)c2ccccc2)cc1
Show InChI InChI=1S/C30H37N3O5/c1-36-25-12-14-26(15-13-25)38-22-24(34)21-32-16-18-33(19-17-32)28(23-8-4-3-5-9-23)20-31-30(35)27-10-6-7-11-29(27)37-2/h3-15,24,28,34H,16-22H2,1-2H3,(H,31,35)
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8.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143953
PNG
(CHEMBL64831 | N-(2-{4-[2-Hydroxy-3-(4-methoxy-phen...)
Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccc(OC)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C30H37N3O5/c1-36-26-10-8-24(9-11-26)30(35)31-20-29(23-6-4-3-5-7-23)33-18-16-32(17-19-33)21-25(34)22-38-28-14-12-27(37-2)13-15-28/h3-15,25,29,34H,16-22H2,1-2H3,(H,31,35)
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8.00E+3n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143963
PNG
(CHEMBL64869 | N-[2-{4-[3-(4-Bromo-phenoxy)-2-hydro...)
Show SMILES Cc1cccc(c1)S(=O)(=O)NCC(N1CCN(CC(O)COc2ccc(Br)cc2)CC1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H33BrF3N3O4S/c1-21-3-2-4-27(17-21)41(38,39)34-18-28(22-5-7-23(8-6-22)29(31,32)33)36-15-13-35(14-16-36)19-25(37)20-40-26-11-9-24(30)10-12-26/h2-12,17,25,28,34,37H,13-16,18-20H2,1H3
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1.00E+4n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143966
PNG
(2-Chloro-N-[2-{4-[3-(4-fluoro-phenoxy)-2-hydroxy-p...)
Show SMILES OC(COc1ccc(F)cc1)CN1CCN(CC1)C(CNS(=O)(=O)c1ccccc1Cl)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H30ClF4N3O4S/c29-25-3-1-2-4-27(25)41(38,39)34-17-26(20-5-7-21(8-6-20)28(31,32)33)36-15-13-35(14-16-36)18-23(37)19-40-24-11-9-22(30)10-12-24/h1-12,23,26,34,37H,13-19H2
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1.00E+4n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50143969
PNG
(CHEMBL64583 | N-(2-{4-[3-(4-Bromo-phenoxy)-2-hydro...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)NCC(N1CCN(CC(O)COc2ccc(Br)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C29H36BrN3O6S/c1-37-26-12-13-28(38-2)29(18-26)40(35,36)31-19-27(22-6-4-3-5-7-22)33-16-14-32(15-17-33)20-24(34)21-39-25-10-8-23(30)9-11-25/h3-13,18,24,27,31,34H,14-17,19-21H2,1-2H3
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3.00E+4n/an/an/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50026926
PNG
(8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C24H35N3O3/c1-30-21-9-3-2-8-20(21)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-24(19-23(27)29)10-4-5-11-24/h2-3,8-9H,4-7,10-19H2,1H3
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n/an/a 2n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142638
PNG
(8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-pentyl]-8-a...)
Show SMILES CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C22H33N5O2/c1-18(25-12-14-26(15-13-25)21-23-9-5-10-24-21)6-4-11-27-19(28)16-22(17-20(27)29)7-2-3-8-22/h5,9-10,18H,2-4,6-8,11-17H2,1H3
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n/an/a 4n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142640
PNG
(8-{3-Hydroxy-4-[4-(2-methoxy-phenyl)-piperazin-1-y...)
Show SMILES COc1ccccc1N1CCN(CC(O)CCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C24H35N3O4/c1-31-21-7-3-2-6-20(21)26-14-12-25(13-15-26)18-19(28)8-11-27-22(29)16-24(17-23(27)30)9-4-5-10-24/h2-3,6-7,19,28H,4-5,8-18H2,1H3
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n/an/a 12n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50026924
PNG
(8-[4-(4-Phenyl-piperazin-1-yl)-butyl]-8-aza-spiro[...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C23H33N3O2/c27-21-18-23(10-4-5-11-23)19-22(28)26(21)13-7-6-12-24-14-16-25(17-15-24)20-8-2-1-3-9-20/h1-3,8-9H,4-7,10-19H2
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n/an/a 15n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a 25n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142643
PNG
(8-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-...)
Show SMILES CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(CC1)c1ncc(F)cn1
Show InChI InChI=1S/C22H32FN5O2/c1-17(26-9-11-27(12-10-26)21-24-15-18(23)16-25-21)5-4-8-28-19(29)13-22(14-20(28)30)6-2-3-7-22/h15-17H,2-14H2,1H3
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n/an/a 46n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50019422
PNG
(2-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-isoi...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)c2ccccc12
Show InChI InChI=1S/C20H23N5O2/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4-3-10-23-12-14-24(15-13-23)20-21-8-5-9-22-20/h1-2,5-9H,3-4,10-15H2
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n/an/a 60n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142649
PNG
(8-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-...)
Show SMILES Fc1cnc(nc1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C21H30FN5O2/c22-17-15-23-20(24-16-17)26-11-9-25(10-12-26)7-3-4-8-27-18(28)13-21(14-19(27)29)5-1-2-6-21/h15-16H,1-14H2
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n/an/a 63n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142647
PNG
(8-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-8...)
Show SMILES Fc1ccc(cc1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Show InChI InChI=1S/C23H32FN3O2/c24-19-5-7-20(8-6-19)26-15-13-25(14-16-26)11-3-4-12-27-21(28)17-23(18-22(27)29)9-1-2-10-23/h5-8H,1-4,9-18H2
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n/an/a 64n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142639
PNG
(8-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-3-hydrox...)
Show SMILES OC(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C23H32FN3O3/c24-18-3-5-19(6-4-18)26-13-11-25(12-14-26)17-20(28)7-10-27-21(29)15-23(16-22(27)30)8-1-2-9-23/h3-6,20,28H,1-2,7-17H2
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n/an/a 69n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50143966
PNG
(2-Chloro-N-[2-{4-[3-(4-fluoro-phenoxy)-2-hydroxy-p...)
Show SMILES OC(COc1ccc(F)cc1)CN1CCN(CC1)C(CNS(=O)(=O)c1ccccc1Cl)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H30ClF4N3O4S/c29-25-3-1-2-4-27(25)41(38,39)34-17-26(20-5-7-21(8-6-20)28(31,32)33)36-15-13-35(14-16-36)18-23(37)19-40-24-11-9-22(30)10-12-24/h1-12,23,26,34,37H,13-19H2
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n/an/a 76n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-batrachotoxin binding to neurotoxin site 2 of sodium (Na+) channel in rat cerebral cortex membrane


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142648
PNG
(1-{4-[4-(5-Fluoro-pyrimidin-2-yl)-piperazin-1-yl]-...)
Show SMILES CC(CCCN1C(=O)CC(C)(C)CC1=O)N1CCN(CC1)c1ncc(F)cn1
Show InChI InChI=1S/C20H30FN5O2/c1-15(5-4-6-26-17(27)11-20(2,3)12-18(26)28)24-7-9-25(10-8-24)19-22-13-16(21)14-23-19/h13-15H,4-12H2,1-3H3
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n/an/a 87n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50143963
PNG
(CHEMBL64869 | N-[2-{4-[3-(4-Bromo-phenoxy)-2-hydro...)
Show SMILES Cc1cccc(c1)S(=O)(=O)NCC(N1CCN(CC(O)COc2ccc(Br)cc2)CC1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H33BrF3N3O4S/c1-21-3-2-4-27(17-21)41(38,39)34-18-28(22-5-7-23(8-6-22)29(31,32)33)36-15-13-35(14-16-36)19-25(37)20-40-26-11-9-24(30)10-12-26/h2-12,17,25,28,34,37H,13-16,18-20H2,1H3
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n/an/a 95n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration against [3H]-batrachotoxin binding to neurotoxin site 2 of sodium (Na+) channel in vitro in rat cerebral cortex membrane at ...


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50142642
PNG
(8-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-pentyl}-...)
Show SMILES CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C24H34FN3O2/c1-19(26-13-15-27(16-14-26)21-8-6-20(25)7-9-21)5-4-12-28-22(29)17-24(18-23(28)30)10-2-3-11-24/h6-9,19H,2-5,10-18H2,1H3
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n/an/a 99n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50005132
PNG
(4,4-Dimethyl-1-[4-(4-pyrimidin-2-yl-piperazin-1-yl...)
Show SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1
Show InChI InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
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n/an/a 114n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in human CYP3A4 assay


Bioorg Med Chem Lett 14: 1709-12 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.045
BindingDB Entry DOI: 10.7270/Q2ZW1KB5
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50143950
PNG
(CHEMBL305591 | N-Benzyl-2-{4-[3-(2,6-dimethyl-phen...)
Show SMILES Cc1cccc(C)c1OCC(O)CN1CCN(CC1)C(C(=O)NCc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H36FN3O3/c1-22-7-6-8-23(2)29(22)37-21-27(35)20-33-15-17-34(18-16-33)28(25-11-13-26(31)14-12-25)30(36)32-19-24-9-4-3-5-10-24/h3-14,27-28,35H,15-21H2,1-2H3,(H,32,36)
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n/an/a 149n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-batrachotoxin binding to neurotoxin site 2 of sodium (Na+) channel in rat cerebral cortex membrane


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50143952
PNG
(CHEMBL59712 | N-{1-[2-Hydroxy-3-(4-methoxy-phenoxy...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(OC)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C29H34N2O5/c1-34-26-10-8-22(9-11-26)29(33)31(23-6-4-3-5-7-23)24-16-18-30(19-17-24)20-25(32)21-36-28-14-12-27(35-2)13-15-28/h3-15,24-25,32H,16-21H2,1-2H3
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n/an/a 183n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-batrachotoxin binding to neurotoxin site 2 of sodium (Na+) channel in rat cerebral cortex membrane


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Rattus norvegicus)
BDBM50143954
PNG
(CHEMBL433100 | N-(4-Fluoro-phenyl)-N-{1-[2-hydroxy...)
Show SMILES COc1ccc(OCC(O)CN2CCC(CC2)N(C(=O)c2ccc(OC)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H33FN2O5/c1-35-26-9-3-21(4-10-26)29(34)32(23-7-5-22(30)6-8-23)24-15-17-31(18-16-24)19-25(33)20-37-28-13-11-27(36-2)12-14-28/h3-14,24-25,33H,15-20H2,1-2H3
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n/an/a 191n/an/an/an/an/an/a



ArQule Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-batrachotoxin binding to neurotoxin site 2 of sodium (Na+) channel in rat cerebral cortex membrane


Bioorg Med Chem Lett 14: 2025-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.078
BindingDB Entry DOI: 10.7270/Q22J6B8R
More data for this
Ligand-Target Pair
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