Pharmacology Complete List of Ligand Molecules

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This dataset shows the complete list of ligand molecules from the Guide to PHARMACOLOGY; an online, open-access portal to pharmacological information on all the human targets of prescription drugs, which is the product from the collaboration of the International Union of Basic and Clinical Pharmacology (IUPHAR) and the British Pharmacological Society (BPS).

Complexity

The data types captured in this dataset include target nomenclature, pharmacological data, and ligand structures. Organisms isolated in this data are from human, mouse, and rat.

In future versions, the plan is to add resources for education and training in pharmacological principles and techniques along with research guidelines and overviews of key topics. It is the hope of IUPHAR/BPS Guide to PHARMACOLOGY to be useful for researchers and students in pharmacology and drug discovery and provide the general public with accurate information on the basic science underlying drug action.

The information provided in this dataset shows the initial view or landing pages for each target family that provides expert-curated overviews of the key properties and selective ligands and tool compounds available. Additional information can be found also in other databases including Ensembl, UniProt, PubChem, ChEMBL, and DrugBank, as well as curated chemical information and literature citations in PubMed.

In this database, the term “ligand” is used mostly for small molecule-to-large molecule interactions but extends to selected protein-protein interactions such as cytokines-to-receptors or antibodies-to-cytokines. Ligand classification includes synthetic organics, metabolites, endogenous peptides, other peptides including synthetic peptides, natural products, antibodies, inorganics, approved drugs, withdrawn drugs, ligands with INNs, isotopically labeled ligands, PubChem Compound ID (CIDs) as the primary small molecule identifier and PubChem Substance Identifiers (SIDs).

Date Created

2011

Last Modified

2019-05-30

Version

2019.5

Update Frequency

Quarterly

Temporal Coverage

N/A

Spatial Coverage

N/A

Source

John Snow Labs; International Union of Basic and Clinical Pharmacology (IUPHAR) and the British Pharmacological Society (BPS) Guide to PHARMACOLOGY;

Source License URL

Source License Requirements

N/A

Source Citation

Southan C, Sharman JL, Benson HE, Faccenda E, Pawson AJ, Alexander SPH, Buneman OP, Davenport AP, McGrath JC, Peters JA, Spedding M, Catterall WA, Fabbro D, Davies JA; NC-IUPHAR. (2016) The IUPHAR/BPS Guide to PHARMACOLOGY in 2016 towards curated quantitative interactions between 1300 protein targets and 6000 ligands. Nucl. Acids Res. 44 (Database Issue) D1054-68

Keywords

Partial Agonist, Antagonist Drug, Agonist and Antagonist, Receptor Antagonist, Drug Receptors, Radioligand Binding Assay, Types of Drugs and their Effects, Drug Affinity, Drug Action, Antagonist Pharmacology

Other Titles

Pharmacology Complete List of Partial Agonists, Pharmacology Complete List of Antagonist Drugs, Pharmacology Complete List of Receptor Antagonists, Pharmacology Complete List of Radioligand Binding Assay, Pharmacology Complete List of Antagonist Pharmacology

NameDescriptionTypeConstraints
Ligand_IdThe Guide to Pharmacology (GtP) ligand identifierintegerlevel : Nominal required : 1
Ligand_NameThe name of the ligand wherein the Guide to Pharmacology (GtoPdb) context, the term ‘ligand’ is used mostly for small molecule-to-large molecule interactions but it does extend to selected protein-protein interactions (e.g. cytokines-to-receptors or antibodies-to-cytokines).stringrequired : 1
Species(Peptides) The species which endogenously express a particular peptide ligand sequencestring-
Chemical_TypeThe type of chemicalstringrequired : 1
Is_ApprovedThe drug is or has in the past been approved for human clinical use by a regulatory agencyboolean-
Is_WithdrawnThe drug is no longer approved for its original clinical use in one or more countriesboolean-
Is_LabelledThe ligand has been labeled with a chemical group such as a fluorescent tag or unstable isotopeboolean-
Is_RadioactiveLigand has been labeled with a radioactive isotopeboolean-
PubChem_Substance_IdentifierThe PubChem Substance identifier assigned when we deposited the ligand in PubChemstring-
PubChem_Compound_DatabaseCurated PubChem Compound database linkintegerlevel : Nominal
UniProt_Id(Peptides) The UniProtKB/SwissProt Accession for peptide sequencesstring-
Union_Of_Pure_And_Applied_Chemistry_NameThe International Union of Pure and Applied Chemistry (IUPAC) chemical namestring-
International_Non_Proprietary_NameThe International Non-proprietary Name (INN)assigned by the WHOstring-
SynonymsCommonly used synonyms from the literaturestring-
Simplified_Molecular_Input_Line_Entry_SystemSpecification of the chemical structure in canonical, isomeric Simplified Molecular Input Line Entry System (SMILES) formatstring-
International_Chemical_Identifier_KeyA hashed version of the full International Chemical Identifier (InChI) designed for easy web searches of chemical compoundsstring-
International_Chemical_IdentifierA textual identifier for the chemical structurestring-
Ligand IdLigand NameSpeciesChemical TypeIs ApprovedIs WithdrawnIs LabelledIs RadioactivePubChem Substance IdentifierPubChem Compound DatabaseUniProt IdUnion Of Pure And Applied Chemistry NameInternational Non Proprietary NameSynonymsSimplified Molecular Input Line Entry SystemInternational Chemical Identifier KeyInternational Chemical Identifier
606910,10-difluoro TXA<sub>2</sub>Synthetic organicFalseFalseFalseFalse17810269073755171(Z)-7-[(1S,3R,4R,5R)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acidCCCCC[C@@H](/C=C/[C@H]1C[C@@H]2O[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2(F)F)OCIYZUODQUHAGKZ-SCVXEUJASA-NInChI=1S/C21H32F2O4/c1-2-3-6-9-16(24)13-12-15-14-18-21(22,23)20(27-18)17(15)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,20,24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17+,18-,20+/m0/s1
183510-OBn-7&alpha;-F-gingkolide BNatural productFalseFalseFalseFalse1356526507375501010-OBn-7&alpha;-F-GB|compound 17 [PMID: 12570381]O=C1OC2C3([C@H]1OCc1ccccc1)C([C@@H](C1C43[C@@](O2)(C(=O)O1)[C@@]1([C@H](C4O)OC(=O)C1C)O)F)C(C)(C)CLFVHCLPCEWRXME-CLNXZACASA-NInChI=1S/C27H29FO10/c1-11-19(30)35-17-15(29)25-16-13(28)14(23(2,3)4)24(25)18(34-10-12-8-6-5-7-9-12)20(31)37-22(24)38-27(25,21(32)36-16)26(11,17)33/h5-9,11,13-18,22,29,33H,10H2,1-4H3/t11?,13-,14?,15?,16?,17-,18-,22?,24?,25?,26+,27-/m0/s1
183810-OBn-epi-ginkgolide CNatural productFalseFalseFalseFalse1356526517375501310-OBn-epi-GCO=C1OC2C3([C@H]1OCc1ccccc1)C([C@@H](C1C43[C@@](O2)(C(=O)O1)[C@@]1([C@H](C4O)OC(=O)C1C)O)O)C(C)(C)CYPOMAFCMSAKBRX-CLNXZACASA-NInChI=1S/C27H30O11/c1-11-19(30)35-17-15(29)25-16-13(28)14(23(2,3)4)24(25)18(34-10-12-8-6-5-7-9-12)20(31)37-22(24)38-27(25,21(32)36-16)26(11,17)33/h5-9,11,13-18,22,28-29,33H,10H2,1-4H3/t11?,13-,14?,15?,16?,17-,18-,22?,24?,25?,26+,27-/m0/s1
183610-OBn-ginkgolide BNatural productFalseFalseFalseFalse1356526527375501110-OBn-GBO=C1OC2C3([C@H]1OCc1ccccc1)C(CC1C43[C@@](O2)(C(=O)O1)[C@@]1([C@H](C4O)OC(=O)C1C)O)C(C)(C)CPHJOWQWLQBFEEM-ZTPSGWAGSA-NInChI=1S/C27H30O10/c1-12-19(29)35-17-16(28)25-15-10-14(23(2,3)4)24(25)18(33-11-13-8-6-5-7-9-13)20(30)36-22(24)37-27(25,21(31)34-15)26(12,17)32/h5-9,12,14-18,22,28,32H,10-11H2,1-4H3/t12?,14?,15?,16?,17-,18-,22?,24?,25?,26+,27-/m0/s1
183710-OBn-ginkgolide CNatural productFalseFalseFalseFalse1356526537375501210-OBn-GCO=C1OC2C3([C@H]1OCc1ccccc1)C([C@H](C1C43[C@@](O2)(C(=O)O1)[C@@]1([C@H](C4O)OC(=O)C1C)O)O)C(C)(C)CYPOMAFCMSAKBRX-WULOTIIESA-NInChI=1S/C27H30O11/c1-11-19(30)35-17-15(29)25-16-13(28)14(23(2,3)4)24(25)18(34-10-12-8-6-5-7-9-12)20(31)37-22(24)38-27(25,21(32)36-16)26(11,17)33/h5-9,11,13-18,22,28-29,33H,10H2,1-4H3/t11?,13-,14?,15?,16?,17+,18+,22?,24?,25?,26-,27+/m1/s1
54821-1-1-trichloroethaneSynthetic organicFalseFalseFalseFalse17810212962781,1,1-trichloroethanemethylchloroformCC(Cl)(Cl)ClUOCLXMDMGBRAIB-UHFFFAOYSA-NInChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
448411-dehydro-thromboxane B<sub>2</sub>MetaboliteFalseFalseFalseFalse1356515965280891(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid11-dehydro-TXB2CCCCC[C@@H](/C=C/[C@H]1OC(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)OKJYIVXDPWBUJBQ-UHHGALCXSA-NInChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
510011-deoxycortisolMetaboliteFalseFalseFalseFalse178101793440707(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-onecortodoxone11-deoxycortisone|cortexolone|cortodoxoneOCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12CWHBHBVVOGNECLV-OBQKJFGGSA-NInChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
192511-deoxy-PGE<sub>1</sub>MetaboliteFalseFalseFalseFalse13565136952830557-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid11-deoxy-PGE1|11-deoxyprostaglandin E1|doprostonCCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)ODPNOTBLPQOITGU-LDDQNKHRSA-NInChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
194511-deoxy-PGE<sub>2</sub>Synthetic organicFalseFalseFalseFalse1356496455283062(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acidCCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)OCTHZICXYLKQMKI-FOSBLDSVSA-NInChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1