Found 7 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 |
|---|
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50135425
(4-{2-(Isoquinoline-5-sulfonylamino)-3-[4-(isoquino...)Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12 Show InChI InChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-20-18-40(19-21-41)34(42)31(39-50(44,45)32-8-4-6-26-23-37-16-14-29(26)32)22-25-10-12-28(13-11-25)49-51(46,47)33-9-5-7-27-24-38-17-15-30(27)33/h4-17,23-24,31,39H,18-22H2,1-3H3 | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50087267
((1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-t...)Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12 |r| Show InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1 | PDB
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MCE
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| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50414329
(CHEMBL336545)Show SMILES Cc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:20:11:18:15.14.16,THB:20:15:11.12.19:18,16:17:12:15.20.14,16:15:12:17.19.18| Show InChI InChI=1S/C19H25NO/c1-13-4-2-3-5-17(13)20-18(21)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3,(H,20,21) | PDB
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AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50421620
(CHEMBL337984)Show SMILES CC(NC(=O)c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 |TLB:19:18:21:13.14.15,19:14:21:20.18.17,THB:17:18:13:21.16.15,17:16:13:20.18.19| Show InChI InChI=1S/C19H24ClNO/c1-12(21-18(22)16-4-2-3-5-17(16)20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,21,22) | PDB
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AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50414328
(CHEMBL339140)Show SMILES Clc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:20:11:18:15.14.16,THB:20:15:11.12.19:18,16:17:12:15.20.14,16:15:12:17.19.18| Show InChI InChI=1S/C18H22ClNO/c19-15-3-1-2-4-16(15)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21) | PDB
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AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50421619
(CHEMBL339145)Show SMILES Clc1cc(Cl)cc(c1)C(=O)NCC12CC3CC(CC(C3)C1)C2 |TLB:19:14:21:18.20.17,19:18:21:14.13.15,THB:20:12:15:18.19.17,20:18:12.21.13:15| Show InChI InChI=1S/C18H21Cl2NO/c19-15-4-14(5-16(20)6-15)17(22)21-10-18-7-11-1-12(8-18)3-13(2-11)9-18/h4-6,11-13H,1-3,7-10H2,(H,21,22) | PDB
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| n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 7
(Homo sapiens (Human)) | BDBM50414319
(CHEMBL128907)Show SMILES CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1Cl |TLB:10:5:12:9.11.8,10:9:12:5.4.6,THB:8:7:4:9.11.10,8:9:4:7.12.6| Show InChI InChI=1S/C19H24ClNO/c1-21(18(22)16-4-2-3-5-17(16)20)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3 | PDB
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UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
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| n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Antagonistic activity against P2X7 receptor |
Bioorg Med Chem Lett 13: 4047-50 (2003)
BindingDB Entry DOI: 10.7270/Q2J966XJ |
More data for this
Ligand-Target Pair | |
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