Found 3113 hits with Last Name = 'ren' and Initial = 'x' 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 |
|---|
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50162774
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
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| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114327
BindingDB Entry DOI: 10.7270/Q2NP28GR |
More data for this
Ligand-Target Pair | |
Adenosylhomocysteinase
(Homo sapiens (Human)) | BDBM50096906
(CHEMBL154745 | US10227373, Compound D-3-Deazaisone...)Show SMILES Nc1nccc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |t:13| Show InChI InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1 | PDB
MMDB
Reactome pathway
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| Article
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00047
BindingDB Entry DOI: 10.7270/Q27D3059 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273292
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1 | PDB
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50268484
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1 | PDB
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| 0.0128 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50001019
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3| Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273291
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(1H-indazol-5-...)Show SMILES O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m1/s1 | PDB
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| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387508
(CHEMBL2059853)Show SMILES O=C(N[C@H](Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C34H43N7O5/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(20-23-8-9-28-30(21-23)46-34(45)37-28)36-32(43)40-18-12-26(13-19-40)41-22-24-6-2-3-7-27(24)35-33(41)44/h2-3,6-9,21,25-26,29H,1,4-5,10-20,22H2,(H,35,44)(H,36,43)(H,37,45)/t29-/m1/s1 | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387513
(CHEMBL2059880)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r| Show InChI InChI=1S/C34H42N6O3S/c41-32(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-31-11-5-2-8-27(24)31)36-33(42)39-20-14-26(15-21-39)40-30-10-4-3-9-28(30)35-34(40)43/h2-5,8-11,23,25-26,29H,1,6-7,12-22H2,(H,35,43)(H,36,42)/t29-/m1/s1 | PDB
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| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50273290
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(benzo[b]thiop...)Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C35H44N6O3S/c42-33(39-18-12-27(13-19-39)38-16-6-1-7-17-38)31(22-26-24-45-32-11-5-3-9-29(26)32)37-34(43)40-20-14-28(15-21-40)41-23-25-8-2-4-10-30(25)36-35(41)44/h2-5,8-11,24,27-28,31H,1,6-7,12-23H2,(H,36,44)(H,37,43)/t31-/m1/s1 | PDB
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| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development
Curated by ChEMBL
| Assay Description
Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells |
J Med Chem 51: 4858-61 (2008)
Article DOI: 10.1021/jm800546t
BindingDB Entry DOI: 10.7270/Q2N016BV |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387510
(CHEMBL2059878)Show SMILES O=C(N[C@H](Cc1ccc2nn[nH]c2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C33H43N9O3/c43-31(40-16-10-25(11-17-40)39-14-4-1-5-15-39)30(21-23-8-9-28-29(20-23)37-38-36-28)35-32(44)41-18-12-26(13-19-41)42-22-24-6-2-3-7-27(24)34-33(42)45/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,34,45)(H,35,44)(H,36,37,38)/t30-/m1/s1 | PDB
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| 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387509
(CHEMBL2059877)Show SMILES O=C(N[C@H](Cc1ccc2NC(=O)Cc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r| Show InChI InChI=1S/C35H45N7O4/c43-32-22-26-20-24(8-9-30(26)36-32)21-31(33(44)40-16-10-27(11-17-40)39-14-4-1-5-15-39)38-34(45)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)37-35(42)46/h2-3,6-9,20,27-28,31H,1,4-5,10-19,21-23H2,(H,36,43)(H,37,46)(H,38,45)/t31-/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387512
(CHEMBL2059794)Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1Br |r| Show InChI InChI=1S/C32H40Br2N6O4/c33-24-18-21(19-25(34)29(24)41)20-27(30(42)38-14-8-22(9-15-38)37-12-4-1-5-13-37)36-31(43)39-16-10-23(11-17-39)40-28-7-3-2-6-26(28)35-32(40)44/h2-3,6-7,18-19,22-23,27,41H,1,4-5,8-17,20H2,(H,35,44)(H,36,43)/t27-/m1/s1 | PDB
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| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50038419
(CHEMBL50112 | N-(1-Benzyl-piperidin-4-yl)-4-iodo-b...)Show InChI InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23) | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50564193
(CHEMBL4789321)Show SMILES CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1 | PDB
NCI pathway
Reactome pathway
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50564193
(CHEMBL4789321)Show SMILES CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1 | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM93025
(CB2 Inhibitor, 1)Show SMILES CCCCCC(C)C(C)c1cc(O)c2C3=C(CCN(C3)C#C)C(C)(C)Oc2c1 |t:14| Show InChI InChI=1S/C25H35NO2/c1-7-9-10-11-17(3)18(4)19-14-22(27)24-20-16-26(8-2)13-12-21(20)25(5,6)28-23(24)15-19/h2,14-15,17-18,27H,7,9-13,16H2,1,3-6H3 | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratoire de Chimie Thérapeutique
| Assay Description
Competitive binding assay using cannabinoid receptors. |
Chem Biol Drug Des 81: 442-454 (2013)
Article DOI: 10.1111/cbdd.12095
BindingDB Entry DOI: 10.7270/Q20000PK |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387492
(CHEMBL2059790)Show SMILES Oc1ccc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C32H42N6O4/c39-26-10-8-23(9-11-26)22-28(30(40)36-18-12-24(13-19-36)35-16-4-1-5-17-35)34-31(41)37-20-14-25(15-21-37)38-29-7-3-2-6-27(29)33-32(38)42/h2-3,6-11,24-25,28,39H,1,4-5,12-22H2,(H,33,42)(H,34,41)/t28-/m1/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590791
(CHEMBL5192526)Show SMILES O=C(C1CCCCC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1 | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase EZH2
(Homo sapiens (Human)) | BDBM155254
(US10098888, Compound 2 | US9006242, 2)Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)| | PDB
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| <3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00047
BindingDB Entry DOI: 10.7270/Q27D3059 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM21015
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 | PDB
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50008984
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 | PDB
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| DrugBank
PDB
Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590778
(CHEMBL5182393) | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
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UniChem
| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50001043
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 |TLB:16:15:1:10.4.3| Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m1/s1 | PDB
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50581508
(CHEMBL5087973)Show SMILES CCC(=O)N(C[C@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1 |r| | PDB
UniProtKB/SwissProt
GoogleScholar
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| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50396352
(CHEMBL2170062)Show InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3 | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590799
(CHEMBL5179132)Show SMILES Fc1cccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)c2ccco2)c1 | PDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
| Article
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387498
(CHEMBL2059798)Show SMILES O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r| Show InChI InChI=1S/C36H44N6O3/c43-34(40-21-15-28(16-22-40)39-19-6-1-7-20-39)32(25-27-11-8-10-26-9-2-3-12-30(26)27)38-35(44)41-23-17-29(18-24-41)42-33-14-5-4-13-31(33)37-36(42)45/h2-5,8-14,28-29,32H,1,6-7,15-25H2,(H,37,45)(H,38,44)/t32-/m1/s1 | PDB
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| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590780
(CHEMBL5188409) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590796
(CHEMBL5183712)Show SMILES Fc1ccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)c2ccco2)cc1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590809
(CHEMBL5181954)Show SMILES Fc1ccccc1CN(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccco1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590800
(CHEMBL5179531)Show SMILES Fc1cccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)c2ccccc2)c1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387502
(CHEMBL2059802)Show SMILES Cn1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)c2ccccc12 |r| Show InChI InChI=1S/C35H45N7O3/c1-38-24-25(28-9-3-5-11-31(28)38)23-30(33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39)37-34(44)41-21-15-27(16-22-41)42-32-12-6-4-10-29(32)36-35(42)45/h3-6,9-12,24,26-27,30H,2,7-8,13-23H2,1H3,(H,36,45)(H,37,44)/t30-/m1/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
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| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590790
(CHEMBL5208537)Show SMILES O=C(N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1)c1ccco1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590811
(CHEMBL5195239)Show SMILES CC(N(C1CCN(CCc2ccccc2)CC1)C(=O)c1ccco1)c1ccccc1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50581508
(CHEMBL5087973)Show SMILES CCC(=O)N(C[C@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590786
(CHEMBL5202810) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590795
(CHEMBL5174391)Show SMILES CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590777
(CHEMBL5198980) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590795
(CHEMBL5174391)Show SMILES CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590782
(CHEMBL5208375) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590804
(CHEMBL5179109)Show SMILES Fc1cccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)C2CCCC2)c1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
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UniChem
| Article
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590779
(CHEMBL5186423) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387511
(CHEMBL2059879)Show SMILES Cc1nc2ccc(C[C@@H](NC(=O)N3CCC(CC3)N3Cc4ccccc4NC3=O)C(=O)N3CCC(CC3)N3CCCCC3)cc2[nH]1 |r| Show InChI InChI=1S/C35H46N8O3/c1-24-36-30-10-9-25(21-31(30)37-24)22-32(33(44)41-17-11-27(12-18-41)40-15-5-2-6-16-40)39-34(45)42-19-13-28(14-20-42)43-23-26-7-3-4-8-29(26)38-35(43)46/h3-4,7-10,21,27-28,32H,2,5-6,11-20,22-23H2,1H3,(H,36,37)(H,38,46)(H,39,45)/t32-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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UniChem
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| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590781
(CHEMBL5182504)Show SMILES CCC(=O)N(Cc1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590793
(CHEMBL5187961) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590796
(CHEMBL5183712)Show SMILES Fc1ccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)c2ccco2)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50387503
(CHEMBL2059803)Show SMILES O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O Show InChI InChI=1S/C34H43N7O3/c42-32(39-18-11-26(12-19-39)38-16-4-1-5-17-38)30(23-24-8-9-28-25(22-24)10-15-35-28)37-33(43)40-20-13-27(14-21-40)41-31-7-3-2-6-29(31)36-34(41)44/h2-3,6-10,15,22,26-27,30,35H,1,4-5,11-14,16-21,23H2,(H,36,44)(H,37,43) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs |
Bioorg Med Chem Lett 22: 4723-7 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590802
(CHEMBL5181914)Show SMILES Fc1cccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)c2cccs2)c1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590794
(CHEMBL5201601) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50590806
(CHEMBL5192862)Show SMILES Clc1ccc(CN(C2CCN(CCc3ccccc3)CC2)C(=O)c2ccco2)cc1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114649
BindingDB Entry DOI: 10.7270/Q2F47T3Z |
More data for this
Ligand-Target Pair | |
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