Found 1504 hits with Last Name = 'ward' and Initial = 'se' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50526865
(CHEMBL4476044)Show SMILES CC(C)(O)c1ccc2n(cnc2c1)-c1cccc(c1)-c1ccccc1C#N Show InChI InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3 | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillat... |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Alternative oxidase, mitochondrial
(Trypanosoma brucei brucei) | BDBM50459778
(Ascofuranone | US11565996, Compound Ascochlorin)Show SMILES [H][C@]1(CC(=O)C(C)(C)O1)C(\C)=C\CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O |r| Show InChI InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-/m0/s1 | PDB
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UniChem
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| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma brucei alternative oxidase expressed in Escherichia coli FN102 using ubiquinol-1 as substrate preincubated for 2 mins follo... |
Eur J Med Chem 141: 676-689 (2017)
Article DOI: 10.1016/j.ejmech.2017.09.067
BindingDB Entry DOI: 10.7270/Q2028V6C |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM86708
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3 | PDB
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| 0.158 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM144227
(US8952008, 4)Show SMILES CCn1cnc2c(cnnc12)-c1ccc(F)c(c1)-c1ccc(cc1OC)S(=O)(=O)CC Show InChI InChI=1S/C22H21FN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3 | UniProtKB/SwissProt
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 expressed in HEK293 cell membranes measured after 2 hrs by liquid scintillation co... |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50413698
(CHEMBL459282)Show SMILES CN1CCC(CC1)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C30H39N3O/c1-23-9-10-28-29(31-23)7-4-8-30(28)34-20-19-33-17-11-24(12-18-33)21-25-5-3-6-27(22-25)26-13-15-32(2)16-14-26/h3-10,22,24,26H,11-21H2,1-2H3 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 428-32 (2008)
Article DOI: 10.1016/j.bmcl.2008.11.052
BindingDB Entry DOI: 10.7270/Q2RV0PW0 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50526870
(CHEMBL4303594)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C1CCC1)-c1c(F)cccc1F |(1.49,-6.17,;2.66,-5.15,;4.15,-5.47,;4.94,-4.14,;3.9,-2.99,;2.49,-3.61,;1.17,-2.84,;1.18,-1.3,;-.17,-.52,;-1.49,-1.33,;-2.81,-.53,;-4.3,-1.03,;-5.19,.24,;-4.33,1.49,;-2.85,1,;-1.5,1.75,;-.14,1.01,;1.17,1.78,;1.56,3.27,;3.05,2.86,;2.66,1.37,;-4.77,-2.46,;-3.76,-3.64,;-2.24,-3.33,;-4.22,-5.1,;-5.73,-5.38,;-6.78,-4.23,;-6.27,-2.79,;-7.3,-1.62,)| Show InChI InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 expressed in Ltk cells |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50526870
(CHEMBL4303594)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C1CCC1)-c1c(F)cccc1F |(1.49,-6.17,;2.66,-5.15,;4.15,-5.47,;4.94,-4.14,;3.9,-2.99,;2.49,-3.61,;1.17,-2.84,;1.18,-1.3,;-.17,-.52,;-1.49,-1.33,;-2.81,-.53,;-4.3,-1.03,;-5.19,.24,;-4.33,1.49,;-2.85,1,;-1.5,1.75,;-.14,1.01,;1.17,1.78,;1.56,3.27,;3.05,2.86,;2.66,1.37,;-4.77,-2.46,;-3.76,-3.64,;-2.24,-3.33,;-4.22,-5.1,;-5.73,-5.38,;-6.78,-4.23,;-6.27,-2.79,;-7.3,-1.62,)| Show InChI InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3 | UniProtKB/SwissProt
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 expressed in Ltk cells |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50526870
(CHEMBL4303594)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C1CCC1)-c1c(F)cccc1F |(1.49,-6.17,;2.66,-5.15,;4.15,-5.47,;4.94,-4.14,;3.9,-2.99,;2.49,-3.61,;1.17,-2.84,;1.18,-1.3,;-.17,-.52,;-1.49,-1.33,;-2.81,-.53,;-4.3,-1.03,;-5.19,.24,;-4.33,1.49,;-2.85,1,;-1.5,1.75,;-.14,1.01,;1.17,1.78,;1.56,3.27,;3.05,2.86,;2.66,1.37,;-4.77,-2.46,;-3.76,-3.64,;-2.24,-3.33,;-4.22,-5.1,;-5.73,-5.38,;-6.78,-4.23,;-6.27,-2.79,;-7.3,-1.62,)| Show InChI InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3 | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-flumazenil from human GABAA alpha5beta3gamma2 expressed in Ltk cells |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50475186
(CHEMBL190298)Show SMILES Cc1ccc2c(OCCN3CCN(Cc4cccc5[nH]cnc45)CC3)cccc2n1 Show InChI InChI=1S/C24H27N5O/c1-18-8-9-20-21(27-18)5-3-7-23(20)30-15-14-28-10-12-29(13-11-28)16-19-4-2-6-22-24(19)26-17-25-22/h2-9,17H,10-16H2,1H3,(H,25,26) | PDB
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| 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells |
J Med Chem 48: 3478-80 (2005)
Article DOI: 10.1021/jm049039v
BindingDB Entry DOI: 10.7270/Q2G73HHF |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412126
(CHEMBL525362)Show SMILES CCNC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C27H34N4O2/c1-3-28-27(32)30-23-7-4-6-22(19-23)18-21-12-14-31(15-13-21)16-17-33-26-9-5-8-25-24(26)11-10-20(2)29-25/h4-11,19,21H,3,12-18H2,1-2H3,(H2,28,30,32) | PDB
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| 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50418481
(CHEMBL1783282)Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1c(F)cccc1OC |(3.52,-21.84,;2.19,-22.61,;.85,-21.84,;-.48,-22.61,;-1.81,-21.84,;-1.81,-20.3,;-3.15,-22.61,;-3.16,-24.17,;-4.5,-24.95,;-5.84,-24.18,;-7.18,-24.95,;-8.51,-24.18,;-8.51,-22.63,;-7.18,-21.86,;-5.85,-22.63,;-4.51,-21.84,;-4.52,-20.3,;-7.18,-26.49,;-5.85,-27.25,;-4.52,-26.47,;-5.85,-28.78,;-7.19,-29.56,;-8.52,-28.78,;-8.52,-27.25,;-9.85,-26.47,;-9.84,-24.93,)| Show InChI InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) | PDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha2 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50418481
(CHEMBL1783282)Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1c(F)cccc1OC |(3.52,-21.84,;2.19,-22.61,;.85,-21.84,;-.48,-22.61,;-1.81,-21.84,;-1.81,-20.3,;-3.15,-22.61,;-3.16,-24.17,;-4.5,-24.95,;-5.84,-24.18,;-7.18,-24.95,;-8.51,-24.18,;-8.51,-22.63,;-7.18,-21.86,;-5.85,-22.63,;-4.51,-21.84,;-4.52,-20.3,;-7.18,-26.49,;-5.85,-27.25,;-4.52,-26.47,;-5.85,-28.78,;-7.19,-29.56,;-8.52,-28.78,;-8.52,-27.25,;-9.85,-26.47,;-9.84,-24.93,)| Show InChI InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) | PDB
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| 0.309 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha2 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412121
(CHEMBL506942)Show SMILES CN(C(C)=O)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C26H32N4O2/c1-20-10-11-24-25(27-20)8-5-9-26(24)32-17-16-29-12-14-30(15-13-29)19-22-6-4-7-23(18-22)28(3)21(2)31/h4-11,18H,12-17,19H2,1-3H3 | PDB
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| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50412114
(CHEMBL183460 | SB-649915)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1 Show InChI InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30) | PDB
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| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412124
(CHEMBL495213)Show SMILES CC(C)S(=O)(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C27H35N3O3S/c1-20(2)34(31,32)29-24-7-4-6-23(19-24)18-22-12-14-30(15-13-22)16-17-33-27-9-5-8-26-25(27)11-10-21(3)28-26/h4-11,19-20,22,29H,12-18H2,1-3H3 | PDB
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| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50477395
(CHEMBL238520)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cc5NC(=O)COc5cc4F)CC3)cc(F)cc2n1 Show InChI InChI=1S/C26H27F2N3O3/c1-16-2-3-20-22(29-16)12-19(27)13-24(20)33-9-8-31-6-4-17(5-7-31)10-18-11-23-25(14-21(18)28)34-15-26(32)30-23/h2-3,11-14,17H,4-10,15H2,1H3,(H,30,32) | PDB
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| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50477399
(CHEMBL241463)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5OCC(=O)Nc5c4)CC3)cccc2n1 Show InChI InChI=1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-21(27)26-23(15-19)29-25(31)16-33-26/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31) | PDB
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| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50526865
(CHEMBL4476044)Show SMILES CC(C)(O)c1ccc2n(cnc2c1)-c1cccc(c1)-c1ccccc1C#N Show InChI InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3 | UniProtKB/SwissProt
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| 0.410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha1beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillat... |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50526865
(CHEMBL4476044)Show SMILES CC(C)(O)c1ccc2n(cnc2c1)-c1cccc(c1)-c1ccccc1C#N Show InChI InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3 | PDB
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University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha3beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillat... |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50418456
(CHEMBL1783256)Show InChI InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha1 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50418481
(CHEMBL1783282)Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1c(F)cccc1OC |(3.52,-21.84,;2.19,-22.61,;.85,-21.84,;-.48,-22.61,;-1.81,-21.84,;-1.81,-20.3,;-3.15,-22.61,;-3.16,-24.17,;-4.5,-24.95,;-5.84,-24.18,;-7.18,-24.95,;-8.51,-24.18,;-8.51,-22.63,;-7.18,-21.86,;-5.85,-22.63,;-4.51,-21.84,;-4.52,-20.3,;-7.18,-26.49,;-5.85,-27.25,;-4.52,-26.47,;-5.85,-28.78,;-7.19,-29.56,;-8.52,-28.78,;-8.52,-27.25,;-9.85,-26.47,;-9.84,-24.93,)| Show InChI InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha1 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50413691
(CHEMBL458199)Show SMILES CN1CCN(CC1)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C29H38N4O/c1-23-9-10-27-28(30-23)7-4-8-29(27)34-20-19-32-13-11-24(12-14-32)21-25-5-3-6-26(22-25)33-17-15-31(2)16-18-33/h3-10,22,24H,11-21H2,1-2H3 | PDB
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| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 428-32 (2008)
Article DOI: 10.1016/j.bmcl.2008.11.052
BindingDB Entry DOI: 10.7270/Q2RV0PW0 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412132
(CHEMBL497963)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1 Show InChI InChI=1S/C25H31N3O3S/c1-19-9-10-23-24(26-19)7-4-8-25(23)31-16-15-28-13-11-20(12-14-28)17-21-5-3-6-22(18-21)27-32(2,29)30/h3-10,18,20,27H,11-17H2,1-2H3 | PDB
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| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 428-32 (2008)
Article DOI: 10.1016/j.bmcl.2008.11.052
BindingDB Entry DOI: 10.7270/Q2RV0PW0 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412132
(CHEMBL497963)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1 Show InChI InChI=1S/C25H31N3O3S/c1-19-9-10-23-24(26-19)7-4-8-25(23)31-16-15-28-13-11-20(12-14-28)17-21-5-3-6-22(18-21)27-32(2,29)30/h3-10,18,20,27H,11-17H2,1-2H3 | PDB
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| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412118
(CHEMBL494806)Show SMILES CC(=O)Nc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C25H30N4O2/c1-19-9-10-23-24(26-19)7-4-8-25(23)31-16-15-28-11-13-29(14-12-28)18-21-5-3-6-22(17-21)27-20(2)30/h3-10,17H,11-16,18H2,1-2H3,(H,27,30) | PDB
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| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50477400
(CHEMBL239168)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cc5NC(=O)COc5cc4F)CC3)cccc2n1 Show InChI InChI=1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-23-25(15-21(19)27)33-16-26(31)29-23/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31) | PDB
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| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412134
(CHEMBL525712)Show SMILES CC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C26H31N3O2/c1-19-9-10-24-25(27-19)7-4-8-26(24)31-16-15-29-13-11-21(12-14-29)17-22-5-3-6-23(18-22)28-20(2)30/h3-10,18,21H,11-17H2,1-2H3,(H,28,30) | PDB
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| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50144858
(3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...)Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3 | PDB
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| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha2 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3
(Homo sapiens (Human)) | BDBM50144858
(3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...)Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3 | PDB
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| 0.610 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha3 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412130
(CHEMBL498354)Show SMILES CCC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C27H33N3O2/c1-3-27(31)29-23-7-4-6-22(19-23)18-21-12-14-30(15-13-21)16-17-32-26-9-5-8-25-24(26)11-10-20(2)28-25/h4-11,19,21H,3,12-18H2,1-2H3,(H,29,31) | PDB
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| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50413688
(CHEMBL517170)Show SMILES C[C@@H]1CN(CCN1)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 |r| Show InChI InChI=1S/C29H38N4O/c1-22-9-10-27-28(31-22)7-4-8-29(27)34-18-17-32-14-11-24(12-15-32)19-25-5-3-6-26(20-25)33-16-13-30-23(2)21-33/h3-10,20,23-24,30H,11-19,21H2,1-2H3/t23-/m1/s1 | PDB
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| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 428-32 (2008)
Article DOI: 10.1016/j.bmcl.2008.11.052
BindingDB Entry DOI: 10.7270/Q2RV0PW0 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50413696
(CHEMBL514429)Show SMILES CN1CCCN(CC1)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 Show InChI InChI=1S/C30H40N4O/c1-24-10-11-28-29(31-24)8-4-9-30(28)35-21-20-33-16-12-25(13-17-33)22-26-6-3-7-27(23-26)34-15-5-14-32(2)18-19-34/h3-4,6-11,23,25H,5,12-22H2,1-2H3 | PDB
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| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 428-32 (2008)
Article DOI: 10.1016/j.bmcl.2008.11.052
BindingDB Entry DOI: 10.7270/Q2RV0PW0 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-5
(Homo sapiens (Human)) | BDBM50144858
(3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...)Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3 | PDB
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| 0.660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha5 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50179998
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 | PDB
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| 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 expressed in Ltk cells |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50179855
(6,2'-Difluoro-5'-[3-(1-hydroxy-1-methyl-ethyl)-imi...)Show SMILES CC(C)(O)c1cnn2c(cnc2n1)-c1ccc(F)c(c1)-c1c(F)cccc1C#N |(-7.31,-29.47,;-5.97,-30.24,;-6.74,-31.58,;-5.2,-28.9,;-4.62,-31.01,;-4.63,-32.55,;-3.28,-33.32,;-1.96,-32.55,;-.49,-33.02,;.41,-31.78,;-.49,-30.53,;-1.96,-31.01,;-3.29,-30.24,;-.09,-34.51,;-1.17,-35.61,;-.77,-37.08,;.72,-37.47,;1.15,-38.97,;1.81,-36.39,;1.39,-34.9,;3.3,-36.77,;3.7,-38.25,;2.62,-39.34,;5.19,-38.63,;6.27,-37.54,;5.85,-36.06,;4.38,-35.67,;3.98,-34.17,;3.58,-32.67,)| Show InChI InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3 | PDB
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| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha1 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
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| 0.770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha3 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50179998
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 | UniProtKB/SwissProt
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| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 expressed in Ltk cells |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50413687
(CHEMBL461670)Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 |r| Show InChI InChI=1S/C30H40N4O/c1-22-10-11-28-29(32-22)8-5-9-30(28)35-17-16-33-14-12-25(13-15-33)18-26-6-4-7-27(19-26)34-20-23(2)31-24(3)21-34/h4-11,19,23-25,31H,12-18,20-21H2,1-3H3/t23-,24+ | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 428-32 (2008)
Article DOI: 10.1016/j.bmcl.2008.11.052
BindingDB Entry DOI: 10.7270/Q2RV0PW0 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1B
(Homo sapiens (Human)) | BDBM50477399
(CHEMBL241463)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5OCC(=O)Nc5c4)CC3)cccc2n1 Show InChI InChI=1S/C26H28FN3O3/c1-17-5-6-20-22(28-17)3-2-4-24(20)32-12-11-30-9-7-18(8-10-30)13-19-14-21(27)26-23(15-19)29-25(31)16-33-26/h2-6,14-15,18H,7-13,16H2,1H3,(H,29,31) | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50477402
(CHEMBL241503)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4ccc5OCC(=O)Nc5c4F)CC3)cccc2n1 Show InChI InChI=1S/C26H28FN3O3/c1-17-5-7-20-21(28-17)3-2-4-22(20)32-14-13-30-11-9-18(10-12-30)15-19-6-8-23-26(25(19)27)29-24(31)16-33-23/h2-8,18H,9-16H2,1H3,(H,29,31) | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50477404
(CHEMBL442087)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4ccc5OCC(=O)Nc5c4)CC3)cc(F)cc2n1 Show InChI InChI=1S/C26H28FN3O3/c1-17-2-4-21-22(28-17)14-20(27)15-25(21)32-11-10-30-8-6-18(7-9-30)12-19-3-5-24-23(13-19)29-26(31)16-33-24/h2-5,13-15,18H,6-12,16H2,1H3,(H,29,31) | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412120
(CHEMBL425190 | SB-714786)Show SMILES Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1 Show InChI InChI=1S/C26H28N4O/c1-20-10-11-23-24(28-20)8-3-9-25(23)31-18-17-29-13-15-30(16-14-29)19-22-6-2-5-21-7-4-12-27-26(21)22/h2-12H,13-19H2,1H3 | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells |
J Med Chem 48: 3478-80 (2005)
Article DOI: 10.1021/jm049039v
BindingDB Entry DOI: 10.7270/Q2G73HHF |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50412120
(CHEMBL425190 | SB-714786)Show SMILES Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1 Show InChI InChI=1S/C26H28N4O/c1-20-10-11-23-24(28-20)8-3-9-25(23)31-18-17-29-13-15-30(16-14-29)19-22-6-2-5-21-7-4-12-27-26(21)22/h2-12H,13-19H2,1H3 | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human recombinant 5HT1D receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM86708
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3 | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM21393
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3 | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor |
J Med Chem 51: 2887-90 (2008)
Article DOI: 10.1021/jm8001444
BindingDB Entry DOI: 10.7270/Q2DV1M4K |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50265666
(CHEMBL4068431)Show SMILES CCS(=O)(=O)Nc1cnc2Oc3c(F)cc(F)cc3CCCCOc3cc(=O)n(C)cc3-c2c1 Show InChI InChI=1S/C23H23F2N3O5S/c1-3-34(30,31)27-16-10-17-18-13-28(2)21(29)11-20(18)32-7-5-4-6-14-8-15(24)9-19(25)22(14)33-23(17)26-12-16/h8-13,27H,3-7H2,1-2H3 | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat... |
J Med Chem 60: 3828-3850 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00017
BindingDB Entry DOI: 10.7270/Q2BR8VPN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
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| 0.830 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha1 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
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| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha2 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50144858
(3-(5-Methyl-isoxazol-3-yl)-6-(1-methyl-1H-[1,2,3]t...)Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3cn(C)nn3)nn12 Show InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3 | PDB
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| 0.880 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Binding affinity to GABA-A alpha1 (unknown origin) |
J Med Chem 63: 3425-3446 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Rattus norvegicus (rat)) | BDBM50477395
(CHEMBL238520)Show SMILES Cc1ccc2c(OCCN3CCC(Cc4cc5NC(=O)COc5cc4F)CC3)cc(F)cc2n1 Show InChI InChI=1S/C26H27F2N3O3/c1-16-2-3-20-22(29-16)12-19(27)13-24(20)33-9-8-31-6-4-17(5-7-31)10-18-11-23-25(14-21(18)28)34-15-26(32)30-23/h2-3,11-14,17H,4-10,15H2,1H3,(H,30,32) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at rat 5HT1A receptor |
Bioorg Med Chem Lett 17: 1033-6 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.031
BindingDB Entry DOI: 10.7270/Q2348P5G |
More data for this
Ligand-Target Pair | |
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