Found 51 hits of Enzyme Inhibition Constant Data 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 |
|---|
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447893
(CHEMBL3114792)Show SMILES CCCS(=O)(=O)N1CCC(CC1)([C@H](C)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C23H28Cl2N2O3S/c1-3-15-31(29,30)27-13-11-23(12-14-27,18-7-5-4-6-8-18)17(2)26-22(28)20-10-9-19(24)16-21(20)25/h4-10,16-17H,3,11-15H2,1-2H3,(H,26,28)/t17-/m0/s1 | PDB
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PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447910
(CHEMBL3114969)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H24Cl2N4O3S/c1-26-10-19(25-12-26)31(29,30)27-8-16-17(9-27)21(16,7-13-2-3-13)11-24-20(28)15-5-4-14(22)6-18(15)23/h4-6,10,12-13,16-17H,2-3,7-9,11H2,1H3,(H,24,28)/t16-,17+,21- | PDB
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PC cid
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UniChem
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| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447890
(CHEMBL3114971)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)CC1CC1 |r| Show InChI InChI=1S/C22H25F3N4O3S/c1-28-11-19(27-13-28)33(31,32)29-9-17-18(10-29)21(17,8-14-6-7-14)12-26-20(30)15-4-2-3-5-16(15)22(23,24)25/h2-5,11,13-14,17-18H,6-10,12H2,1H3,(H,26,30)/t17-,18+,21- | PDB
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| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447907
(CHEMBL3114788)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H25ClN4O3S/c1-25-11-19(24-13-25)30(28,29)26-9-16-17(10-26)21(16,8-14-6-7-14)12-23-20(27)15-4-2-3-5-18(15)22/h2-5,11,13-14,16-17H,6-10,12H2,1H3,(H,23,27)/t16-,17+,21- | PDB
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| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50391745
(CHEMBL472757)Show SMILES CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 Show InChI InChI=1S/C19H26Cl2N2O3S/c1-2-27(25,26)23-9-7-19(8-10-23,12-14-3-4-14)13-22-18(24)16-6-5-15(20)11-17(16)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,22,24) | PDB
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| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447909
(CHEMBL3114970)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1c(Cl)cccc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H24Cl2N4O3S/c1-26-10-18(25-12-26)31(29,30)27-8-14-15(9-27)21(14,7-13-5-6-13)11-24-20(28)19-16(22)3-2-4-17(19)23/h2-4,10,12-15H,5-9,11H2,1H3,(H,24,28)/t14-,15+,21- | PDB
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447904
(CHEMBL3114791)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1)CC1CC1 |r| Show InChI InChI=1S/C21H25ClN4O3S/c1-25-11-19(24-13-25)30(28,29)26-9-17-18(10-26)21(17,8-14-2-3-14)12-23-20(27)15-4-6-16(22)7-5-15/h4-7,11,13-14,17-18H,2-3,8-10,12H2,1H3,(H,23,27)/t17-,18+,21- | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447908
(CHEMBL3114972)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1cccc(c1)C(F)(F)F)CC1CC1 |r| Show InChI InChI=1S/C22H25F3N4O3S/c1-28-11-19(27-13-28)33(31,32)29-9-17-18(10-29)21(17,8-14-5-6-14)12-26-20(30)15-3-2-4-16(7-15)22(23,24)25/h2-4,7,11,13-14,17-18H,5-6,8-10,12H2,1H3,(H,26,30)/t17-,18+,21- | PDB
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PC cid
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| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447906
(CHEMBL3114789)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)c(Cl)c1)CC1CC1 |r| Show InChI InChI=1S/C21H24Cl2N4O3S/c1-26-10-19(25-12-26)31(29,30)27-8-15-16(9-27)21(15,7-13-2-3-13)11-24-20(28)14-4-5-17(22)18(23)6-14/h4-6,10,12-13,15-16H,2-3,7-9,11H2,1H3,(H,24,28)/t15-,16+,21- | PDB
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PC cid
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| Article
PubMed
| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447905
(CHEMBL3114790)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1cc(Cl)cc(Cl)c1)CC1CC1 |r| Show InChI InChI=1S/C21H24Cl2N4O3S/c1-26-10-19(25-12-26)31(29,30)27-8-17-18(9-27)21(17,7-13-2-3-13)11-24-20(28)14-4-15(22)6-16(23)5-14/h4-6,10,12-13,17-18H,2-3,7-9,11H2,1H3,(H,24,28)/t17-,18+,21- | PDB
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| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447891
(CHEMBL3114968)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)c1ccccn1 |r| Show InChI InChI=1S/C23H22F3N5O3S/c1-30-12-20(29-14-30)35(33,34)31-10-17-18(11-31)22(17,19-8-4-5-9-27-19)13-28-21(32)15-6-2-3-7-16(15)23(24,25)26/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,28,32)/t17-,18+,22+ | PDB
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| n/a | n/a | 185 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447900
(CHEMBL3114796)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)CC2CC2)c(Cl)c1 |r| Show InChI InChI=1S/C21H26Cl2N2O3S/c22-15-5-6-16(19(23)7-15)20(26)24-12-21(8-13-1-2-13)17-9-25(10-18(17)21)29(27,28)11-14-3-4-14/h5-7,13-14,17-18H,1-4,8-12H2,(H,24,26)/t17-,18+,21- | PDB
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| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447892
(CHEMBL3114967)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1 |r| Show InChI InChI=1S/C22H21Cl2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30)/t16-,17+,22+ | PDB
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| Article
PubMed
| n/a | n/a | 247 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447902
(CHEMBL3114794)Show SMILES CCCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C20H26Cl2N2O3S/c1-2-7-28(26,27)24-10-16-17(11-24)20(16,9-13-3-4-13)12-23-19(25)15-6-5-14(21)8-18(15)22/h5-6,8,13,16-17H,2-4,7,9-12H2,1H3,(H,23,25)/t16-,17+,20- | PDB
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PubMed
| n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447896
(CHEMBL3114964)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)c2cccnc2)c(Cl)c1 |r| Show InChI InChI=1S/C22H23Cl2N3O3S/c23-15-5-6-17(20(24)8-15)21(28)26-13-22(9-14-3-4-14)18-11-27(12-19(18)22)31(29,30)16-2-1-7-25-10-16/h1-2,5-8,10,14,18-19H,3-4,9,11-13H2,(H,26,28)/t18-,19+,22- | PDB
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| Article
PubMed
| n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447897
(CHEMBL3114963)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)c2ccccn2)c(Cl)c1 |r| Show InChI InChI=1S/C22H23Cl2N3O3S/c23-15-6-7-16(19(24)9-15)21(28)26-13-22(10-14-4-5-14)17-11-27(12-18(17)22)31(29,30)20-3-1-2-8-25-20/h1-3,6-9,14,17-18H,4-5,10-13H2,(H,26,28)/t17-,18+,22- | PDB
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PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447903
(CHEMBL3114793)Show SMILES CCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C19H24Cl2N2O3S/c1-2-27(25,26)23-9-15-16(10-23)19(15,8-12-3-4-12)11-22-18(24)14-6-5-13(20)7-17(14)21/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,22,24)/t15-,16+,19- | PDB
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PC cid
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447898
(CHEMBL3114962)Show SMILES CC(C)CS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H28Cl2N2O3S/c1-13(2)11-29(27,28)25-9-17-18(10-25)21(17,8-14-3-4-14)12-24-20(26)16-6-5-15(22)7-19(16)23/h5-7,13-14,17-18H,3-4,8-12H2,1-2H3,(H,24,26)/t17-,18+,21- | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447901
(CHEMBL3114795)Show SMILES CC(C)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C20H26Cl2N2O3S/c1-12(2)28(26,27)24-9-16-17(10-24)20(16,8-13-3-4-13)11-23-19(25)15-6-5-14(21)7-18(15)22/h5-7,12-13,16-17H,3-4,8-11H2,1-2H3,(H,23,25)/t16-,17+,20- | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447899
(CHEMBL3114961)Show SMILES CCCCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H28Cl2N2O3S/c1-2-3-8-29(27,28)25-11-17-18(12-25)21(17,10-14-4-5-14)13-24-20(26)16-7-6-15(22)9-19(16)23/h6-7,9,14,17-18H,2-5,8,10-13H2,1H3,(H,24,26)/t17-,18+,21- | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447895
(CHEMBL3114965)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)c2ccccc2)c(Cl)c1 |r| Show InChI InChI=1S/C23H24Cl2N2O3S/c24-16-8-9-18(21(25)10-16)22(28)26-14-23(11-15-6-7-15)19-12-27(13-20(19)23)31(29,30)17-4-2-1-3-5-17/h1-5,8-10,15,19-20H,6-7,11-14H2,(H,26,28)/t19-,20+,23- | PDB
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447889
(CHEMBL3114787)Show SMILES CN1C[C@H]2[C@H](CN(Cc3ccc(Cl)c(F)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r| Show InChI InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-16(20)17(21)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+ | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447893
(CHEMBL3114792)Show SMILES CCCS(=O)(=O)N1CCC(CC1)([C@H](C)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C23H28Cl2N2O3S/c1-3-15-31(29,30)27-13-11-23(12-14-27,18-7-5-4-6-8-18)17(2)26-22(28)20-10-9-19(24)16-21(20)25/h4-10,16-17H,3,11-15H2,1-2H3,(H,26,28)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50391745
(CHEMBL472757)Show SMILES CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 Show InChI InChI=1S/C19H26Cl2N2O3S/c1-2-27(25,26)23-9-7-19(8-10-23,12-14-3-4-14)13-22-18(24)16-6-5-15(20)11-17(16)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,22,24) | PDB
MMDB
Reactome pathway
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PC sid
UniChem
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447893
(CHEMBL3114792)Show SMILES CCCS(=O)(=O)N1CCC(CC1)([C@H](C)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C23H28Cl2N2O3S/c1-3-15-31(29,30)27-13-11-23(12-14-27,18-7-5-4-6-8-18)17(2)26-22(28)20-10-9-19(24)16-21(20)25/h4-10,16-17H,3,11-15H2,1-2H3,(H,26,28)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50391745
(CHEMBL472757)Show SMILES CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 Show InChI InChI=1S/C19H26Cl2N2O3S/c1-2-27(25,26)23-9-7-19(8-10-23,12-14-3-4-14)13-22-18(24)16-6-5-15(20)11-17(16)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,22,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447893
(CHEMBL3114792)Show SMILES CCCS(=O)(=O)N1CCC(CC1)([C@H](C)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C23H28Cl2N2O3S/c1-3-15-31(29,30)27-13-11-23(12-14-27,18-7-5-4-6-8-18)17(2)26-22(28)20-10-9-19(24)16-21(20)25/h4-10,16-17H,3,11-15H2,1-2H3,(H,26,28)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
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UniChem
Similars
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50391745
(CHEMBL472757)Show SMILES CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 Show InChI InChI=1S/C19H26Cl2N2O3S/c1-2-27(25,26)23-9-7-19(8-10-23,12-14-3-4-14)13-22-18(24)16-6-5-15(20)11-17(16)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,22,24) | PDB
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
Similars
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447889
(CHEMBL3114787)Show SMILES CN1C[C@H]2[C@H](CN(Cc3ccc(Cl)c(F)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r| Show InChI InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-16(20)17(21)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447889
(CHEMBL3114787)Show SMILES CN1C[C@H]2[C@H](CN(Cc3ccc(Cl)c(F)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r| Show InChI InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-16(20)17(21)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50447894
(CHEMBL3114966)Show SMILES Fc1ccccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C23H23Cl2FN2O3S/c24-15-7-8-16(19(25)9-15)22(29)27-13-23(10-14-5-6-14)17-11-28(12-18(17)23)32(30,31)21-4-2-1-3-20(21)26/h1-4,7-9,14,17-18H,5-6,10-13H2,(H,27,29)/t17-,18+,23- | PDB
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447890
(CHEMBL3114971)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)CC1CC1 |r| Show InChI InChI=1S/C22H25F3N4O3S/c1-28-11-19(27-13-28)33(31,32)29-9-17-18(10-29)21(17,8-14-6-7-14)12-26-20(30)15-4-2-3-5-16(15)22(23,24)25/h2-5,11,13-14,17-18H,6-10,12H2,1H3,(H,26,30)/t17-,18+,21- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447896
(CHEMBL3114964)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)c2cccnc2)c(Cl)c1 |r| Show InChI InChI=1S/C22H23Cl2N3O3S/c23-15-5-6-17(20(24)8-15)21(28)26-13-22(9-14-3-4-14)18-11-27(12-19(18)22)31(29,30)16-2-1-7-25-10-16/h1-2,5-8,10,14,18-19H,3-4,9,11-13H2,(H,26,28)/t18-,19+,22- | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447891
(CHEMBL3114968)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)c1ccccn1 |r| Show InChI InChI=1S/C23H22F3N5O3S/c1-30-12-20(29-14-30)35(33,34)31-10-17-18(11-31)22(17,19-8-4-5-9-27-19)13-28-21(32)15-6-2-3-7-16(15)23(24,25)26/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,28,32)/t17-,18+,22+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447901
(CHEMBL3114795)Show SMILES CC(C)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C20H26Cl2N2O3S/c1-12(2)28(26,27)24-9-16-17(10-24)20(16,8-13-3-4-13)11-23-19(25)15-6-5-14(21)7-18(15)22/h5-7,12-13,16-17H,3-4,8-11H2,1-2H3,(H,23,25)/t16-,17+,20- | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447897
(CHEMBL3114963)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)c2ccccn2)c(Cl)c1 |r| Show InChI InChI=1S/C22H23Cl2N3O3S/c23-15-6-7-16(19(24)9-15)21(28)26-13-22(10-14-4-5-14)17-11-27(12-18(17)22)31(29,30)20-3-1-2-8-25-20/h1-3,6-9,14,17-18H,4-5,10-13H2,(H,26,28)/t17-,18+,22- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447891
(CHEMBL3114968)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)c1ccccn1 |r| Show InChI InChI=1S/C23H22F3N5O3S/c1-30-12-20(29-14-30)35(33,34)31-10-17-18(11-31)22(17,19-8-4-5-9-27-19)13-28-21(32)15-6-2-3-7-16(15)23(24,25)26/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,28,32)/t17-,18+,22+ | PDB
MMDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447902
(CHEMBL3114794)Show SMILES CCCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C20H26Cl2N2O3S/c1-2-7-28(26,27)24-10-16-17(11-24)20(16,9-13-3-4-13)12-23-19(25)15-6-5-14(21)8-18(15)22/h5-6,8,13,16-17H,2-4,7,9-12H2,1H3,(H,23,25)/t16-,17+,20- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447898
(CHEMBL3114962)Show SMILES CC(C)CS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H28Cl2N2O3S/c1-13(2)11-29(27,28)25-9-17-18(10-25)21(17,8-14-3-4-14)12-24-20(26)16-6-5-15(22)7-19(16)23/h5-7,13-14,17-18H,3-4,8-12H2,1-2H3,(H,24,26)/t17-,18+,21- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447895
(CHEMBL3114965)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)c2ccccc2)c(Cl)c1 |r| Show InChI InChI=1S/C23H24Cl2N2O3S/c24-16-8-9-18(21(25)10-16)22(28)26-14-23(11-15-6-7-15)19-12-27(13-20(19)23)31(29,30)17-4-2-1-3-5-17/h1-5,8-10,15,19-20H,6-7,11-14H2,(H,26,28)/t19-,20+,23- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447891
(CHEMBL3114968)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)c1ccccn1 |r| Show InChI InChI=1S/C23H22F3N5O3S/c1-30-12-20(29-14-30)35(33,34)31-10-17-18(11-31)22(17,19-8-4-5-9-27-19)13-28-21(32)15-6-2-3-7-16(15)23(24,25)26/h2-9,12,14,17-18H,10-11,13H2,1H3,(H,28,32)/t17-,18+,22+ | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447899
(CHEMBL3114961)Show SMILES CCCCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C21H28Cl2N2O3S/c1-2-3-8-29(27,28)25-11-17-18(12-25)21(17,10-14-4-5-14)13-24-20(26)16-7-6-15(22)9-19(16)23/h6-7,9,14,17-18H,2-5,8,10-13H2,1H3,(H,24,26)/t17-,18+,21- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447892
(CHEMBL3114967)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1 |r| Show InChI InChI=1S/C22H21Cl2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30)/t16-,17+,22+ | PDB
MMDB
Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447890
(CHEMBL3114971)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)CC1CC1 |r| Show InChI InChI=1S/C22H25F3N4O3S/c1-28-11-19(27-13-28)33(31,32)29-9-17-18(10-29)21(17,8-14-6-7-14)12-26-20(30)15-4-2-3-5-16(15)22(23,24)25/h2-5,11,13-14,17-18H,6-10,12H2,1H3,(H,26,30)/t17-,18+,21- | PDB
MMDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50447892
(CHEMBL3114967)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1 |r| Show InChI InChI=1S/C22H21Cl2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30)/t16-,17+,22+ | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447900
(CHEMBL3114796)Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)[C@H]3CN(C[C@@H]23)S(=O)(=O)CC2CC2)c(Cl)c1 |r| Show InChI InChI=1S/C21H26Cl2N2O3S/c22-15-5-6-16(19(23)7-15)20(26)24-12-21(8-13-1-2-13)17-9-25(10-18(17)21)29(27,28)11-14-3-4-14/h5-7,13-14,17-18H,1-4,8-12H2,(H,24,26)/t17-,18+,21- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447894
(CHEMBL3114966)Show SMILES Fc1ccccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C23H23Cl2FN2O3S/c24-15-7-8-16(19(25)9-15)22(29)27-13-23(10-14-5-6-14)17-11-28(12-18(17)23)32(30,31)21-4-2-1-3-20(21)26/h1-4,7-9,14,17-18H,5-6,10-13H2,(H,27,29)/t17-,18+,23- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 2
(Homo sapiens (Human)) | BDBM50447903
(CHEMBL3114793)Show SMILES CCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 |r| Show InChI InChI=1S/C19H24Cl2N2O3S/c1-2-27(25,26)23-9-15-16(10-23)19(15,8-12-3-4-12)11-22-18(24)14-6-5-13(20)7-17(14)21/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,22,24)/t15-,16+,19- | Reactome pathway
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50447890
(CHEMBL3114971)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccccc1C(F)(F)F)CC1CC1 |r| Show InChI InChI=1S/C22H25F3N4O3S/c1-28-11-19(27-13-28)33(31,32)29-9-17-18(10-29)21(17,8-14-6-7-14)12-26-20(30)15-4-2-3-5-16(15)22(23,24)25/h2-5,11,13-14,17-18H,6-10,12H2,1H3,(H,26,30)/t17-,18+,21- | PDB
MMDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50447892
(CHEMBL3114967)Show SMILES Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1 |r| Show InChI InChI=1S/C22H21Cl2N5O3S/c1-28-11-20(27-13-28)33(31,32)29-9-16-17(10-29)22(16,19-4-2-3-7-25-19)12-26-21(30)15-6-5-14(23)8-18(15)24/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,26,30)/t16-,17+,22+ | PDB
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| CHEMBL
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PC sid
UniChem
Similars
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PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM18133
(2-aminoacetic acid | CHEMBL773 | Glycine | [14C]Gl...)Show InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) | PDB
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Article
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| n/a | n/a | 3.16E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake |
Bioorg Med Chem Lett 24: 1067-70 (2014)
Article DOI: 10.1016/j.bmcl.2014.01.013
BindingDB Entry DOI: 10.7270/Q2K64KK4 |
More data for this
Ligand-Target Pair | |
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