Found 589 hits with Last Name = 'van rijn' and Initial = 'r' 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 |
|---|
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50000296
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 0.0940 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.0c01036
BindingDB Entry DOI: 10.7270/Q2057KP0 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50000296
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.0c01036
BindingDB Entry DOI: 10.7270/Q2057KP0 |
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
NCI pathway
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UniChem
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| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.0c01036
BindingDB Entry DOI: 10.7270/Q2057KP0 |
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
NCI pathway
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| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.0c01036
BindingDB Entry DOI: 10.7270/Q2057KP0 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50000296
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1 | PDB
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| | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22542
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12) | PDB
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| Article
PubMed
| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22916
(5-{3-[(4-iodophenyl)methoxy]propyl}-1H-imidazole |...)Show InChI InChI=1S/C13H15IN2O/c14-12-5-3-11(4-6-12)9-17-7-1-2-13-8-15-10-16-13/h3-6,8,10H,1-2,7,9H2,(H,15,16) | PDB
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| CHEMBL
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PubMed
| 0.630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22910
(4-(1H-imidazol-5-ylmethyl)pyridine | Immethridine)Show InChI InChI=1S/C9H9N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h1-4,6-7H,5H2,(H,11,12) | PDB
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| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
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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| | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22909
(4-(1H-imidazol-5-ylmethyl)-1-methylpiperidine | Me...)Show InChI InChI=1S/C10H17N3/c1-13-4-2-9(3-5-13)6-10-7-11-8-12-10/h7-9H,2-6H2,1H3,(H,11,12) | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50001465
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50001465
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 | PDB
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| Article
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50001465
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 | PDB
Reactome pathway
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| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.0c01036
BindingDB Entry DOI: 10.7270/Q2057KP0 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50001465
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 | PDB
Reactome pathway
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| Article
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.0c01036
BindingDB Entry DOI: 10.7270/Q2057KP0 |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380636
(CHEMBL2017060)Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N4CCCOCC4)c3-c2cc1OC Show InChI InChI=1S/C22H24N4O4S/c1-28-16-10-14-4-6-26-13-24-19(20(26)15(14)11-17(16)29-2)18-12-23-21(31-18)22(27)25-5-3-8-30-9-7-25/h10-13H,3-9H2,1-2H3 | PDB
MMDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50001465
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 | PDB
NCI pathway
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| Article
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22911
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10) | PDB
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| Article
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50001465
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 | PDB
NCI pathway
Reactome pathway
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| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22541
(Clobenpropit | N''-[(4-chlorophenyl)methyl]{[3-(1H...)Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12| Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22912
(VUF 8328 | VUF8328 | {[3-(1H-imidazol-4-yl)propyl]...)Show InChI InChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380643
(CHEMBL2017067)Show SMILES COc1cc2CCn3cnc(-c4cnc(CN5CCCOCC5)s4)c3-c2cc1OC Show InChI InChI=1S/C22H26N4O3S/c1-27-17-10-15-4-6-26-14-24-21(22(26)16(15)11-18(17)28-2)19-12-23-20(30-19)13-25-5-3-8-29-9-7-25/h10-12,14H,3-9,13H2,1-2H3 | PDB
MMDB
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| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22530
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22907
(4-(1H-imidazol-5-yl)butan-1-amine | Imbutamine)Show InChI InChI=1S/C7H13N3/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,1-4,8H2,(H,9,10) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380637
(CHEMBL2017061)Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)NC4CCOCC4)c3-c2cc1OC Show InChI InChI=1S/C22H24N4O4S/c1-28-16-9-13-3-6-26-12-24-19(20(26)15(13)10-17(16)29-2)18-11-23-22(31-18)21(27)25-14-4-7-30-8-5-14/h9-12,14H,3-8H2,1-2H3,(H,25,27) | PDB
MMDB
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| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22908
(4( 5)-( 5-aminopenty1)-lH-imidazole | 5-(1H-imidaz...)Show InChI InChI=1S/C8H15N3/c9-5-3-1-2-4-8-6-10-7-11-8/h6-7H,1-5,9H2,(H,10,11) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22913
(CHEMBL1237146 | CHEMBL498770 | Iodophenpropit | {[...)Show SMILES NC(SCCCc1cnc[nH]1)=NCCc1ccc(I)cc1 |w:11.12| Show InChI InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22911
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10) | PDB
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Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22904
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50580195
(CHEMBL5071286)Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(-c3ccoc3)c12)C(=C/OC)\C(=O)OC |r,t:15| | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells at 10 uM |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01273
BindingDB Entry DOI: 10.7270/Q25D8WQH |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380657
(CHEMBL2017081)Show SMILES COc1cc2CCn3cnc(c3-c2cc1OC)-c1cccc(c1)N1CCOCC1 Show InChI InChI=1S/C23H25N3O3/c1-27-20-13-16-6-7-26-15-24-22(23(26)19(16)14-21(20)28-2)17-4-3-5-18(12-17)25-8-10-29-11-9-25/h3-5,12-15H,6-11H2,1-2H3 | PDB
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| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380642
(CHEMBL2017066)Show SMILES COc1cc2CCn3cnc(-c4cnc(CN5CCOCC5)s4)c3-c2cc1OC Show InChI InChI=1S/C21H24N4O3S/c1-26-16-9-14-3-4-25-13-23-20(21(25)15(14)10-17(16)27-2)18-11-22-19(29-18)12-24-5-7-28-8-6-24/h9-11,13H,3-8,12H2,1-2H3 | PDB
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| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590202
(CHEMBL5192115)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C\C=C(/F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| | PDB
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| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590202
(CHEMBL5192115)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C\C=C(/F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| | PDB
NCI pathway
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| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22896
(1-[4-(1H-imidazol-4-yl)butyl]-3-propan-2-ylthioure...)Show InChI InChI=1S/C11H20N4S/c1-9(2)15-11(16)13-6-4-3-5-10-7-12-8-14-10/h7-9H,3-6H2,1-2H3,(H,12,14)(H2,13,15,16) | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380656
(CHEMBL2017080)Show InChI InChI=1S/C21H22N2O3/c1-4-26-16-7-5-6-15(10-16)20-21-17-12-19(25-3)18(24-2)11-14(17)8-9-23(21)13-22-20/h5-7,10-13H,4,8-9H2,1-3H3 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22541
(Clobenpropit | N''-[(4-chlorophenyl)methyl]{[3-(1H...)Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12| Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19) | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380632
(CHEMBL2017057)Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N(C)C(C)(C)C)c3-c2cc1OC Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)25(4)21(27)20-23-11-17(30-20)18-19-14-10-16(29-6)15(28-5)9-13(14)7-8-26(19)12-24-18/h9-12H,7-8H2,1-6H3 | PDB
MMDB
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| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590201
(CHEMBL5173456)Show SMILES CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C\C=C(/F)[C@@H](N)Cc1ccc(O)cc1 |r| | PDB
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| 9.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22895
(1-[4-(1H-imidazol-4-yl)butyl]-3-propylthiourea | C...)Show InChI InChI=1S/C11H20N4S/c1-2-6-13-11(16)14-7-4-3-5-10-8-12-9-15-10/h8-9H,2-7H2,1H3,(H,12,15)(H2,13,14,16) | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22907
(4-(1H-imidazol-5-yl)butan-1-amine | Imbutamine)Show InChI InChI=1S/C7H13N3/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,1-4,8H2,(H,9,10) | PDB
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| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380635
(CHEMBL2017059)Show SMILES COc1cc2CCn3cnc(-c4cnc(s4)C(=O)N4CCOCC4)c3-c2cc1OC Show InChI InChI=1S/C21H22N4O4S/c1-27-15-9-13-3-4-25-12-23-18(19(25)14(13)10-16(15)28-2)17-11-22-20(30-17)21(26)24-5-7-29-8-6-24/h9-12H,3-8H2,1-2H3 | PDB
MMDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM7966
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) | PDB
Reactome pathway
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| DrugBank
Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50590201
(CHEMBL5173456)Show SMILES CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C\C=C(/F)[C@@H](N)Cc1ccc(O)cc1 |r| | PDB
NCI pathway
Reactome pathway
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| PC cid
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UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00025j
BindingDB Entry DOI: 10.7270/Q28P64HN |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22912
(VUF 8328 | VUF8328 | {[3-(1H-imidazol-4-yl)propyl]...)Show InChI InChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11) | PDB
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UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50380663
(CHEMBL2017088)Show InChI InChI=1S/C19H19N3O2/c1-12-7-14-8-16(23-2)17(24-3)9-15(14)19-18(21-11-22(12)19)13-5-4-6-20-10-13/h4-6,8-12H,7H2,1-3H3 | PDB
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| CHEMBL
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UniChem
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| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE10A assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay |
Bioorg Med Chem Lett 22: 2585-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.113
BindingDB Entry DOI: 10.7270/Q2319WX5 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50613007
(CHEMBL5290432) | PDB
NCI pathway
Reactome pathway
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| | 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22888
(1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea | B...)Show InChI InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14) | PDB
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| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM22915
(3-(1H-imidazol-4-yl)propylphenylmethyl ether | 5-[...)Show InChI InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15) | PDB
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| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH3R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22916
(5-{3-[(4-iodophenyl)methoxy]propyl}-1H-imidazole |...)Show InChI InChI=1S/C13H15IN2O/c14-12-5-3-11(4-6-12)9-17-7-1-2-13-8-15-10-16-13/h3-6,8,10H,1-2,7,9H2,(H,15,16) | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
Histamine H4 receptor
(Homo sapiens (Human)) | BDBM22901
(1-cyclohexyl-3-[5-(1H-imidazol-4-yl)pentyl]thioure...)Show InChI InChI=1S/C15H26N4S/c20-15(19-13-7-3-1-4-8-13)17-10-6-2-5-9-14-11-16-12-18-14/h11-13H,1-10H2,(H,16,18)(H2,17,19,20) | PDB
Reactome pathway
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PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vrije Universiteit Amsterdam
| Assay Description
Ligand displacement assays were performed on The SK-N-MC/hH4R cell homogenates. Retained radioactivity was determined by liquid scintillation countin... |
J Pharmacol Exp Ther 314: 1310-21 (2005)
Article DOI: 10.1124/jpet.105.087965
BindingDB Entry DOI: 10.7270/Q2KD1W6V |
More data for this
Ligand-Target Pair | |
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