Found 178 hits with Last Name = 'hinkley' and Initial = 'l' 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 |
|---|
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50156071
(3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide...)Show SMILES O=C(Nc1cc(nn1-c1ccccc1)-c1ccccc1)c1cccc(c1)C#N Show InChI InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28) | PDB
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| PDB
Article
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| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEP from human mGluR5 |
Bioorg Med Chem Lett 20: 7381-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.036
BindingDB Entry DOI: 10.7270/Q27S7P13 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50331975
(1-(4-(2-chloro-4-fluorophenyl)piperazin-1-yl)-2-(p...)Show InChI InChI=1S/C18H19ClFN3O2/c19-16-11-15(20)1-2-17(16)22-7-9-23(10-8-22)18(24)13-25-12-14-3-5-21-6-4-14/h1-6,11H,7-10,12-13H2 | PDB
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| 2.37E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEP from human mGluR5 |
Bioorg Med Chem Lett 20: 7381-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.036
BindingDB Entry DOI: 10.7270/Q27S7P13 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460344
(CHEMBL4228859)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1c(C)cccc1C)c1ccccc1 |r,wU:9.11,(15.28,-15.58,;15.28,-14.06,;13.95,-13.3,;13.95,-11.76,;15.28,-10.98,;16.61,-11.76,;16.61,-13.3,;16.01,-11.99,;14.93,-13.08,;17.93,-14.07,;17.93,-15.61,;19.26,-16.38,;20.6,-15.61,;19.26,-17.93,;17.92,-18.69,;16.6,-17.92,;17.92,-20.24,;19.26,-21.01,;20.6,-20.23,;20.6,-18.69,;21.92,-17.92,;19.27,-13.3,;20.6,-14.07,;21.94,-13.3,;21.94,-11.76,;20.6,-10.98,;19.26,-11.76,)| Show InChI InChI=1S/C24H30N2O/c1-17-8-7-9-18(2)21(17)23(27)25-22(20-10-5-4-6-11-20)24-14-12-19(13-15-24)16-26(24)3/h4-11,19,22H,12-16H2,1-3H3,(H,25,27)/t19?,22-,24?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460371
(CHEMBL4228975)Show SMILES CC(C)N1C2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccccc1 |TLB:1:3:5.6:8.9| Show InChI InChI=1S/C25H32N2O/c1-17(2)27-21-13-15-25(27,16-14-21)23(20-11-6-5-7-12-20)26-24(28)22-18(3)9-8-10-19(22)4/h5-12,17,21,23H,13-16H2,1-4H3,(H,26,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460368
(CHEMBL4226039)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1 |r,wU:9.11,(28.97,-44.71,;28.97,-43.19,;27.64,-42.43,;27.64,-40.9,;28.97,-40.12,;30.29,-40.9,;30.29,-42.43,;29.69,-41.12,;28.61,-42.21,;31.61,-43.2,;31.61,-44.74,;32.95,-45.51,;34.28,-44.74,;32.94,-47.06,;31.61,-47.82,;31.6,-49.36,;32.94,-50.14,;34.28,-49.36,;35.62,-50.12,;34.28,-47.82,;35.61,-47.04,;32.95,-42.43,;34.28,-43.2,;35.62,-42.43,;35.62,-40.89,;34.28,-40.12,;32.95,-40.89,)| Show InChI InChI=1S/C22H24Cl2N2O/c1-26-14-15-10-12-22(26,13-11-15)20(16-6-3-2-4-7-16)25-21(27)17-8-5-9-18(23)19(17)24/h2-9,15,20H,10-14H2,1H3,(H,25,27)/t15?,20-,22?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460356
(CHEMBL4224734)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccncc1 |(37.75,-10.82,;37.75,-9.26,;36.4,-8.49,;36.4,-6.92,;37.75,-6.13,;39.1,-6.92,;39.1,-8.49,;38.49,-7.15,;37.39,-8.26,;40.45,-9.27,;40.45,-10.8,;41.78,-11.58,;43.11,-10.81,;41.78,-13.11,;40.45,-13.87,;39.1,-13.08,;40.44,-15.4,;41.78,-16.18,;43.11,-15.4,;43.1,-13.87,;44.45,-13.09,;41.78,-8.5,;41.78,-6.97,;43.1,-6.2,;44.44,-6.97,;44.44,-8.51,;43.11,-9.27,)| Show InChI InChI=1S/C23H29N3O/c1-16-5-4-6-17(2)20(16)22(27)25-21(19-9-13-24-14-10-19)23-11-7-18(8-12-23)15-26(23)3/h4-6,9-10,13-14,18,21H,7-8,11-12,15H2,1-3H3,(H,25,27) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460357
(CHEMBL4226364)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccc(C)o1 |(24.77,-10.28,;24.77,-8.72,;23.42,-7.95,;23.42,-6.39,;24.77,-5.59,;26.13,-6.39,;26.13,-7.95,;25.51,-6.61,;24.41,-7.72,;27.48,-8.73,;27.47,-10.26,;28.8,-11.04,;30.13,-10.27,;28.8,-12.57,;27.47,-13.33,;26.12,-12.54,;27.47,-14.86,;28.8,-15.63,;30.13,-14.86,;30.12,-13.33,;31.47,-12.54,;28.8,-7.96,;28.95,-6.44,;30.45,-6.11,;31.22,-7.44,;32.77,-7.6,;30.2,-8.58,)| Show InChI InChI=1S/C23H30N2O2/c1-15-6-5-7-16(2)20(15)22(26)24-21(19-9-8-17(3)27-19)23-12-10-18(11-13-23)14-25(23)4/h5-9,18,21H,10-14H2,1-4H3,(H,24,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460377
(CHEMBL4225587)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccc(cc1)S(=O)(=O)CC1CC1 |(8.01,-25.32,;8.01,-23.77,;6.66,-23,;6.66,-21.44,;8.01,-20.64,;9.36,-21.44,;9.36,-23,;8.75,-21.66,;7.65,-22.77,;10.7,-23.77,;10.7,-25.31,;12.03,-26.08,;13.35,-25.31,;12.03,-27.61,;10.7,-28.36,;9.35,-27.58,;10.69,-29.89,;12.02,-30.67,;13.35,-29.89,;13.35,-28.36,;14.69,-27.58,;12.03,-23.01,;12.02,-21.48,;13.35,-20.72,;14.68,-21.48,;14.68,-23.01,;13.35,-23.78,;16.03,-20.7,;15.24,-19.35,;16.81,-19.35,;17.38,-21.48,;18.72,-20.7,;20.28,-20.69,;19.5,-19.34,)| Show InChI InChI=1S/C28H36N2O3S/c1-19-5-4-6-20(2)25(19)27(31)29-26(28-15-13-21(14-16-28)17-30(28)3)23-9-11-24(12-10-23)34(32,33)18-22-7-8-22/h4-6,9-12,21-22,26H,7-8,13-18H2,1-3H3,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460353
(CHEMBL4225116)Show SMILES Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)N2C1CC1 |TLB:25:24:20.19:23.22| Show InChI InChI=1S/C25H30N2O/c1-17-7-6-8-18(2)22(17)24(28)26-23(19-9-4-3-5-10-19)25-15-13-21(14-16-25)27(25)20-11-12-20/h3-10,20-21,23H,11-16H2,1-2H3,(H,26,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460354
(CHEMBL4228817)Show SMILES CN1C2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccccc1 |TLB:0:1:3.4:6.7| Show InChI InChI=1S/C23H28N2O/c1-16-8-7-9-17(2)20(16)22(26)24-21(18-10-5-4-6-11-18)23-14-12-19(13-15-23)25(23)3/h4-11,19,21H,12-15H2,1-3H3,(H,24,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50361575
(CHEMBL1939495)Show SMILES CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C21H22ClF3N2O/c1-27-13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)/t17-,19-/m0/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460382
(CHEMBL4224768)Show SMILES CSc1ncccc1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C |r| Show InChI InChI=1S/C22H27N3OS/c1-25-15-16-10-12-22(25,13-11-16)19(17-7-4-3-5-8-17)24-20(26)18-9-6-14-23-21(18)27-2/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,24,26)/t16?,19-,22?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460375
(CHEMBL4225641)Show SMILES CCN1CC2CC1(C2)C(NC(=O)c1c(C)cccc1C)c1ccccc1 |(25.68,-27.98,;27.16,-27.5,;27.49,-25.97,;26.44,-24.81,;27.22,-23.46,;28.75,-23.78,;28.91,-25.33,;27.62,-24.96,;30.27,-26.11,;30.27,-27.64,;31.6,-28.42,;32.92,-27.65,;31.6,-29.96,;30.26,-30.71,;28.91,-29.93,;30.26,-32.25,;31.59,-33.03,;32.92,-32.25,;32.92,-30.71,;34.27,-29.93,;31.59,-25.34,;31.59,-23.8,;32.92,-23.04,;34.26,-23.81,;34.26,-25.34,;32.92,-26.11,)| Show InChI InChI=1S/C23H28N2O/c1-4-25-15-18-13-23(25,14-18)21(19-11-6-5-7-12-19)24-22(26)20-16(2)9-8-10-17(20)3/h5-12,18,21H,4,13-15H2,1-3H3,(H,24,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460355
(CHEMBL4225853)Show SMILES Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)CN2 Show InChI InChI=1S/C23H28N2O/c1-16-7-6-8-17(2)20(16)22(26)25-21(19-9-4-3-5-10-19)23-13-11-18(12-14-23)15-24-23/h3-10,18,21,24H,11-15H2,1-2H3,(H,25,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50008057
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50008057
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460346
(CHEMBL4225056)Show SMILES CCN1C2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccccc1 |TLB:1:2:4.5:7.8| Show InChI InChI=1S/C24H30N2O/c1-4-26-20-13-15-24(26,16-14-20)22(19-11-6-5-7-12-19)25-23(27)21-17(2)9-8-10-18(21)3/h5-12,20,22H,4,13-16H2,1-3H3,(H,25,27) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460349
(CHEMBL4225613)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1ccnc(Cl)c1Cl)c1ccccc1 |r,wU:9.11,(28.99,-44.75,;28.99,-43.22,;27.66,-42.46,;27.66,-40.92,;28.99,-40.15,;30.31,-40.92,;30.31,-42.46,;29.71,-41.15,;28.63,-42.24,;31.63,-43.23,;31.63,-44.77,;32.97,-45.54,;34.31,-44.77,;32.97,-47.09,;31.63,-47.85,;31.63,-49.4,;32.96,-50.17,;34.3,-49.39,;35.64,-50.16,;34.3,-47.85,;35.64,-47.08,;32.97,-42.46,;34.31,-43.23,;35.64,-42.46,;35.65,-40.92,;34.3,-40.14,;32.97,-40.92,)| Show InChI InChI=1S/C21H23Cl2N3O/c1-26-13-14-7-10-21(26,11-8-14)18(15-5-3-2-4-6-15)25-20(27)16-9-12-24-19(23)17(16)22/h2-6,9,12,14,18H,7-8,10-11,13H2,1H3,(H,25,27)/t14?,18-,21?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460364
(CHEMBL4227823)Show SMILES COc1cccc(OC)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C |r| Show InChI InChI=1S/C24H30N2O3/c1-26-16-17-12-14-24(26,15-13-17)22(18-8-5-4-6-9-18)25-23(27)21-19(28-2)10-7-11-20(21)29-3/h4-11,17,22H,12-16H2,1-3H3,(H,25,27)/t17?,22-,24?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460351
(CHEMBL4225053)Show SMILES CN1CC2CC1(C2)C(NC(=O)c1c(C)cccc1C)c1ccccc1 |(27.16,-27.5,;27.49,-25.97,;26.44,-24.81,;27.22,-23.46,;28.75,-23.78,;28.91,-25.33,;27.62,-24.96,;30.27,-26.11,;30.27,-27.64,;31.6,-28.42,;32.92,-27.65,;31.6,-29.96,;30.26,-30.71,;28.91,-29.93,;30.26,-32.25,;31.59,-33.03,;32.92,-32.25,;32.92,-30.71,;34.27,-29.93,;31.59,-25.34,;31.59,-23.8,;32.92,-23.04,;34.26,-23.81,;34.26,-25.34,;32.92,-26.11,)| Show InChI InChI=1S/C22H26N2O/c1-15-8-7-9-16(2)19(15)21(25)23-20(18-10-5-4-6-11-18)22-12-17(13-22)14-24(22)3/h4-11,17,20H,12-14H2,1-3H3,(H,23,25) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480378
(CHEMBL563608)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)| Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17- | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50008057
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460372
(CHEMBL4224738)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1c(N)cccc1Cl)c1ccccc1 |r,wU:9.11,(15.37,-15.67,;15.37,-14.14,;14.05,-13.38,;14.05,-11.85,;15.37,-11.06,;16.7,-11.85,;16.7,-13.38,;16.1,-12.07,;15.02,-13.16,;18.02,-14.15,;18.02,-15.69,;19.36,-16.47,;20.69,-15.69,;19.35,-18.01,;18.01,-18.77,;16.69,-18.01,;18.01,-20.32,;19.35,-21.1,;20.69,-20.31,;20.69,-18.77,;22.01,-18.01,;19.36,-13.38,;20.69,-14.15,;22.03,-13.39,;22.03,-11.84,;20.69,-11.06,;19.36,-11.84,)| Show InChI InChI=1S/C22H26ClN3O/c1-26-14-15-10-12-22(26,13-11-15)20(16-6-3-2-4-7-16)25-21(27)19-17(23)8-5-9-18(19)24/h2-9,15,20H,10-14,24H2,1H3,(H,25,27)/t15?,20-,22?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460379
(CHEMBL4226374)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)c1cccc(Br)c1 |(5.54,-23.59,;5.54,-22.03,;4.18,-21.26,;4.18,-19.69,;5.54,-18.89,;6.89,-19.69,;6.89,-21.26,;6.28,-19.92,;5.18,-21.03,;8.25,-22.04,;8.25,-23.58,;9.58,-24.35,;10.91,-23.58,;9.58,-25.89,;8.24,-26.65,;8.24,-28.18,;9.57,-28.96,;10.9,-28.18,;10.9,-26.65,;12.23,-25.88,;12.24,-28.94,;13.57,-29.71,;13.57,-28.17,;12.24,-30.49,;9.58,-21.27,;10.91,-22.04,;12.24,-21.27,;12.24,-19.74,;10.9,-18.97,;10.9,-17.41,;9.57,-19.74,)| Show InChI InChI=1S/C23H23BrClF3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460376
(CHEMBL4229134)Show SMILES CC(C)N1C2CCC1(CC2)C(NC(=O)c1c(C)cccc1C)c1ccncc1 |TLB:1:3:5.6:8.9| Show InChI InChI=1S/C24H31N3O/c1-16(2)27-20-8-12-24(27,13-9-20)22(19-10-14-25-15-11-19)26-23(28)21-17(3)6-5-7-18(21)4/h5-7,10-11,14-16,20,22H,8-9,12-13H2,1-4H3,(H,26,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480379
(CHEMBL553939 | SNX-5422)Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)| Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-; | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480379
(CHEMBL553939 | SNX-5422)Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)| Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-; | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480378
(CHEMBL563608)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)| Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17- | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460369
(CHEMBL4229192)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccccc1 |r,wU:9.11,(38.41,-40.07,;38.41,-38.51,;37.06,-37.73,;37.06,-36.17,;38.41,-35.37,;39.77,-36.17,;39.77,-37.73,;39.16,-36.39,;38.05,-37.51,;41.12,-38.51,;41.12,-40.05,;42.45,-40.83,;43.78,-40.06,;42.45,-42.36,;41.11,-43.12,;41.11,-44.66,;42.45,-45.43,;43.78,-44.65,;43.77,-43.12,;45.11,-42.35,;45.11,-45.42,;46.44,-46.18,;46.44,-44.64,;45.12,-46.96,;42.45,-37.74,;42.44,-36.21,;43.77,-35.44,;45.12,-36.21,;45.11,-37.75,;43.78,-38.52,)| Show InChI InChI=1S/C23H24ClF3N2O/c1-29-14-15-10-12-22(29,13-11-15)20(16-6-3-2-4-7-16)28-21(30)17-8-5-9-18(19(17)24)23(25,26)27/h2-9,15,20H,10-14H2,1H3,(H,28,30)/t15?,20-,22?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480378
(CHEMBL563608)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)| Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17- | PDB
Reactome pathway
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460378
(CHEMBL4225262)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccncc1 |(5.54,-23.59,;5.54,-22.03,;4.18,-21.26,;4.18,-19.69,;5.54,-18.89,;6.89,-19.69,;6.89,-21.26,;6.28,-19.92,;5.18,-21.03,;8.25,-22.04,;8.25,-23.58,;9.58,-24.35,;10.91,-23.58,;9.58,-25.89,;8.24,-26.65,;8.24,-28.18,;9.57,-28.96,;10.9,-28.18,;10.9,-26.65,;12.23,-25.88,;12.24,-28.94,;13.57,-29.71,;13.57,-28.17,;12.24,-30.49,;9.58,-21.27,;9.57,-19.74,;10.9,-18.97,;12.24,-19.74,;12.24,-21.27,;10.91,-22.04,)| Show InChI InChI=1S/C22H23ClF3N3O/c1-29-13-14-5-9-21(29,10-6-14)19(15-7-11-27-12-8-15)28-20(30)16-3-2-4-17(18(16)23)22(24,25)26/h2-4,7-8,11-12,14,19H,5-6,9-10,13H2,1H3,(H,28,30) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460348
(CHEMBL4225617)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1c(Cl)cccc1Cl)c1ccccc1 |r,wU:9.11,(15.28,-15.58,;15.28,-14.06,;13.95,-13.3,;13.95,-11.76,;15.28,-10.98,;16.61,-11.76,;16.61,-13.3,;16.01,-11.99,;14.93,-13.08,;17.93,-14.07,;17.93,-15.61,;19.26,-16.38,;20.6,-15.61,;19.26,-17.93,;17.92,-18.69,;16.6,-17.92,;17.92,-20.24,;19.26,-21.01,;20.6,-20.23,;20.6,-18.69,;21.92,-17.92,;19.27,-13.3,;20.6,-14.07,;21.94,-13.3,;21.94,-11.76,;20.6,-10.98,;19.26,-11.76,)| Show InChI InChI=1S/C22H24Cl2N2O/c1-26-14-15-10-12-22(26,13-11-15)20(16-6-3-2-4-7-16)25-21(27)19-17(23)8-5-9-18(19)24/h2-9,15,20H,10-14H2,1H3,(H,25,27)/t15?,20-,22?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460347
(CHEMBL4227651)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)c1cccc(C)c1 |(18.64,-24,;18.64,-22.44,;17.28,-21.67,;17.28,-20.1,;18.64,-19.31,;19.99,-20.1,;19.99,-21.67,;19.38,-20.33,;18.28,-21.44,;21.34,-22.45,;21.34,-23.99,;22.68,-24.76,;24,-23.99,;22.67,-26.3,;21.34,-27.06,;21.33,-28.59,;22.67,-29.37,;24,-28.59,;24,-27.06,;25.33,-26.29,;25.33,-29.35,;26.66,-30.12,;26.67,-28.58,;25.34,-30.9,;22.67,-21.68,;24,-22.46,;25.34,-21.69,;25.34,-20.15,;24,-19.38,;23.99,-17.82,;22.67,-20.15,)| Show InChI InChI=1S/C24H26ClF3N2O/c1-15-5-3-6-17(13-15)21(23-11-9-16(10-12-23)14-30(23)2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,16,21H,9-12,14H2,1-2H3,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50008057
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 | PDB
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| Article
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460380
(CHEMBL4229103)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccccc1 |(8.69,-30.27,;8.69,-28.71,;7.34,-27.94,;7.34,-26.37,;8.69,-25.57,;10.05,-26.37,;10.05,-27.94,;9.44,-26.6,;8.33,-27.71,;11.4,-28.72,;11.4,-30.26,;12.73,-31.03,;14.06,-30.26,;12.73,-32.57,;11.39,-33.33,;11.39,-34.86,;12.73,-35.64,;14.06,-34.86,;14.05,-33.33,;15.39,-32.56,;15.39,-35.62,;16.72,-36.39,;16.72,-34.85,;15.4,-37.17,;12.73,-27.95,;12.73,-26.41,;14.05,-25.65,;15.4,-26.42,;15.39,-27.95,;14.06,-28.72,)| Show InChI InChI=1S/C23H24ClF3N2O/c1-29-14-15-10-12-22(29,13-11-15)20(16-6-3-2-4-7-16)28-21(30)17-8-5-9-18(19(17)24)23(25,26)27/h2-9,15,20H,10-14H2,1H3,(H,28,30) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460370
(CHEMBL4228770)Show SMILES CN1CC2CCC1(CC2)[C@@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccccc1 |r,wD:9.11,(38.41,-40.07,;38.41,-38.51,;37.06,-37.73,;37.06,-36.17,;38.41,-35.37,;39.77,-36.17,;39.77,-37.73,;39.16,-36.39,;38.05,-37.51,;41.12,-38.51,;41.12,-40.05,;42.45,-40.83,;43.78,-40.06,;42.45,-42.36,;41.11,-43.12,;41.11,-44.66,;42.45,-45.43,;43.78,-44.65,;43.77,-43.12,;45.11,-42.35,;45.11,-45.42,;46.44,-46.18,;46.44,-44.64,;45.12,-46.96,;42.45,-37.74,;42.44,-36.21,;43.77,-35.44,;45.12,-36.21,;45.11,-37.75,;43.78,-38.52,)| Show InChI InChI=1S/C23H24ClF3N2O/c1-29-14-15-10-12-22(29,13-11-15)20(16-6-3-2-4-7-16)28-21(30)17-8-5-9-18(19(17)24)23(25,26)27/h2-9,15,20H,10-14H2,1H3,(H,28,30)/t15?,20-,22?/m0/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460365
(CHEMBL4225742)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1c(Cl)cncc1Cl)c1ccccc1 |r,wU:9.11,(15.28,-15.58,;15.28,-14.06,;13.95,-13.3,;13.95,-11.76,;15.28,-10.98,;16.61,-11.76,;16.61,-13.3,;16.01,-11.99,;14.93,-13.08,;17.93,-14.07,;17.93,-15.61,;19.26,-16.38,;20.6,-15.61,;19.26,-17.93,;17.92,-18.69,;16.6,-17.92,;17.92,-20.24,;19.26,-21.01,;20.6,-20.23,;20.6,-18.69,;21.92,-17.92,;19.27,-13.3,;20.6,-14.07,;21.94,-13.3,;21.94,-11.76,;20.6,-10.98,;19.26,-11.76,)| Show InChI InChI=1S/C21H23Cl2N3O/c1-26-13-14-7-9-21(26,10-8-14)19(15-5-3-2-4-6-15)25-20(27)18-16(22)11-24-12-17(18)23/h2-6,11-12,14,19H,7-10,13H2,1H3,(H,25,27)/t14?,19-,21?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460341
(CHEMBL4225903)Show InChI InChI=1S/C21H25N3O/c1-14-4-3-5-15(2)18(14)20(25)23-19(16-8-12-22-13-9-16)21-10-6-17(24-21)7-11-21/h3-5,8-9,12-13,17,19,24H,6-7,10-11H2,1-2H3,(H,23,25) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480374
(CHEMBL560955)Show SMILES COc1cc(Nc2cc(ccc2C(N)=O)-n2cc(C)c3c2CC(C)(C)CC3=O)cc(OC)c1OC Show InChI InChI=1S/C27H31N3O5/c1-15-14-30(20-12-27(2,3)13-21(31)24(15)20)17-7-8-18(26(28)32)19(11-17)29-16-9-22(33-4)25(35-6)23(10-16)34-5/h7-11,14,29H,12-13H2,1-6H3,(H2,28,32) | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460352
(CHEMBL4227145)Show InChI InChI=1S/C22H26N2O/c1-15-7-6-8-16(2)19(15)21(25)23-20(17-9-4-3-5-10-17)22-13-11-18(24-22)12-14-22/h3-10,18,20,24H,11-14H2,1-2H3,(H,23,25) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480379
(CHEMBL553939 | SNX-5422)Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)| Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-; | PDB
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Serenex Inc
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460343
(CHEMBL4225649)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1ccncc1Br)c1ccccc1 |r,wU:9.11,(29.66,-17.93,;29.66,-16.4,;28.33,-15.65,;28.33,-14.11,;29.66,-13.33,;30.99,-14.11,;30.99,-15.65,;30.39,-14.33,;29.31,-15.42,;32.31,-16.41,;32.31,-17.96,;33.64,-18.73,;34.98,-17.96,;33.64,-20.27,;32.3,-21.04,;32.3,-22.58,;33.64,-23.36,;34.98,-22.58,;34.98,-21.04,;36.3,-20.27,;33.65,-15.64,;34.98,-16.42,;36.32,-15.65,;36.32,-14.1,;34.98,-13.33,;33.64,-14.1,)| Show InChI InChI=1S/C21H24BrN3O/c1-25-14-15-7-10-21(25,11-8-15)19(16-5-3-2-4-6-16)24-20(26)17-9-12-23-13-18(17)22/h2-6,9,12-13,15,19H,7-8,10-11,14H2,1H3,(H,24,26)/t15?,19-,21?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460342
(CHEMBL4227172)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)c1ccco1 |(20.39,-7.64,;20.39,-6.1,;19.04,-5.33,;19.04,-3.78,;20.39,-2.99,;21.73,-3.78,;21.73,-5.33,;21.12,-4,;20.03,-5.11,;23.07,-6.1,;23.07,-7.63,;24.39,-8.4,;25.7,-7.63,;24.39,-9.92,;23.06,-10.67,;23.06,-12.19,;24.38,-12.96,;25.7,-12.19,;25.7,-10.67,;27.02,-9.91,;27.02,-12.95,;28.34,-13.7,;28.34,-12.18,;27.03,-14.48,;24.4,-5.33,;24.57,-3.8,;26.08,-3.47,;26.85,-4.81,;25.82,-5.96,)| Show InChI InChI=1S/C21H22ClF3N2O2/c1-27-12-13-7-9-20(27,10-8-13)18(16-6-3-11-29-16)26-19(28)14-4-2-5-15(17(14)22)21(23,24)25/h2-6,11,13,18H,7-10,12H2,1H3,(H,26,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460373
(CHEMBL4226396)Show SMILES CN1CC2CCC1(CC2)[C@H](NC(=O)c1ccnc(c1F)C(F)(F)F)c1ccccc1 |r,wU:9.11,(7.01,-35.16,;7.01,-33.63,;5.68,-32.88,;5.68,-31.34,;7.01,-30.56,;8.34,-31.34,;8.34,-32.88,;7.74,-31.57,;6.66,-32.65,;9.66,-33.64,;9.66,-35.19,;10.99,-35.96,;12.33,-35.19,;10.99,-37.5,;9.65,-38.27,;9.65,-39.81,;10.99,-40.59,;12.33,-39.81,;12.33,-38.27,;13.66,-37.49,;13.67,-40.57,;13.67,-42.12,;15,-39.79,;15,-41.34,;11,-32.87,;12.33,-33.65,;13.67,-32.88,;13.67,-31.33,;12.33,-30.56,;10.99,-31.33,)| Show InChI InChI=1S/C22H23F4N3O/c1-29-13-14-7-10-21(29,11-8-14)18(15-5-3-2-4-6-15)28-20(30)16-9-12-27-19(17(16)23)22(24,25)26/h2-6,9,12,14,18H,7-8,10-11,13H2,1H3,(H,28,30)/t14?,18-,21?/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460384
(CHEMBL4224791)Show SMILES Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CC(C1)CN2 |(28.91,-29.93,;30.26,-30.71,;30.26,-32.25,;31.59,-33.03,;32.92,-32.25,;32.92,-30.71,;34.27,-29.93,;31.6,-29.96,;31.6,-28.42,;32.92,-27.65,;30.27,-27.64,;30.27,-26.11,;31.59,-25.34,;31.59,-23.8,;32.92,-23.04,;34.26,-23.81,;34.26,-25.34,;32.92,-26.11,;28.91,-25.33,;28.75,-23.78,;27.22,-23.46,;27.62,-24.96,;26.44,-24.81,;27.49,-25.97,)| Show InChI InChI=1S/C21H24N2O/c1-14-7-6-8-15(2)18(14)20(24)23-19(17-9-4-3-5-10-17)21-11-16(12-21)13-22-21/h3-10,16,19,22H,11-13H2,1-2H3,(H,23,24) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460361
(CHEMBL4226650)Show SMILES COc1cccc(c1)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)C12CCC(CC1)CN2C Show InChI InChI=1S/C24H26ClF3N2O2/c1-30-14-15-9-11-23(30,12-10-15)21(16-5-3-6-17(13-16)32-2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50460374
(CHEMBL4226117)Show SMILES CN1CC2CCC1(CC2)C(NC(=O)c1cccc(c1Cl)C(F)(F)F)c1cccnc1 |(18.64,-24.01,;18.64,-22.45,;17.29,-21.68,;17.29,-20.11,;18.64,-19.31,;20,-20.11,;20,-21.68,;19.39,-20.34,;18.28,-21.45,;21.35,-22.46,;21.35,-24,;22.68,-24.77,;24.01,-24,;22.68,-26.31,;21.35,-27.07,;21.34,-28.6,;22.68,-29.38,;24.01,-28.6,;24,-27.07,;25.34,-26.3,;25.34,-29.36,;26.67,-30.13,;26.67,-28.59,;25.35,-30.91,;22.68,-21.69,;22.68,-20.15,;24,-19.39,;25.35,-20.15,;25.34,-21.69,;24.01,-22.46,)| Show InChI InChI=1S/C22H23ClF3N3O/c1-29-13-14-7-9-21(29,10-8-14)19(15-4-3-11-27-12-15)28-20(30)16-5-2-6-17(18(16)23)22(24,25)26/h2-6,11-12,14,19H,7-10,13H2,1H3,(H,28,30) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glyci... |
Bioorg Med Chem Lett 28: 1043-1049 (2018)
Article DOI: 10.1016/j.bmcl.2018.02.029
BindingDB Entry DOI: 10.7270/Q26112ZK |
More data for this
Ligand-Target Pair | |
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