cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.7270/q2wh2rvx
title: BindingDB Entry 50046837: Discovery of 1H-pyrazolo[3,4-b]pyridines as potent dual orexin receptor antagonists (DORAs).

description: Small molecule binding data for protein Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Orexin receptor 1, Orexin receptor 2, and Voltage-gated potassium channel, Uniprot O43613, O43614, P08684, P10635, P11712, Q12809, and S4X0W3
DOI: 10.7270/q2zp481g
title: BindingDB Entry 50047367: 2-Phenylbenzofuran derivatives as butyrylcholinesterase inhibitors: Synthesis, biological activity and molecular modeling.

description: Small molecule binding data for protein Butyrylcholinesterase (BuChE), Uniprot P81908
DOI: 10.7270/q2zw1npg
title: BindingDB Entry 50046340: Novel thiourea-based sirtuin inhibitory warheads.

description: Small molecule binding data for protein NAD-Dependent Deacetylase Sirtuin-1, NAD-dependent deacetylase sirtuin 2, NAD-dependent protein deacetylase sirtuin-5 (SIRT5), and Sirtuin-6 (SIRT6), Uniprot Q8IXJ6, Q8N6T7, Q96EB6, and Q9NXA8
DOI: 10.7270/q2028tgj
title: BindingDB Entry 50047872: Discovery of a Potent, Selective, and Cell-Active Dual Inhibitor of Protein Arginine Methyltransferase 4 and Protein Arginine Methyltransferase 6.

description: Small molecule binding data for protein Histamine receptor (H3), Histone-arginine methyltransferase CARM1, Protein arginine N-methyltransferase 3, Protein arginine N-methyltransferase 6, Protein arginine N-methyltransferase 8, Protein-arginine N-methyltransferase 1, and Sigma-1 receptor, Uniprot Q60492, Q86X55, Q96LA8, Q9NR22, and Q9Y5N1
DOI: 10.7270/q208675s
title: BindingDB Entry 50046844: Structure-activity-relationship of amide and sulfonamide analogs of omarigliptin.

description: Small molecule binding data for protein Dipeptidyl peptidase 4 (DPP4) and Prolyl endopeptidase FAP, Uniprot A5D7B7 and P27487
DOI: 10.7270/q22f7qbj
title: BindingDB Entry 50047374: Identification and biological activity of 6-alkyl-substituted 3-methyl-pyridine-2-carbonyl amino dimethyl-benzoic acid EP4 antagonists.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2B6, Cytochrome P450 2C19, Cytochrome P450 2C8, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Prostaglandin E2 receptor, Prostaglandin E2 receptor EP1 subtype (EP1), Prostaglandin E2 receptor EP2 subtype (EP2), Prostaglandin E2 receptor EP4 subtype (EP4), and Prostanoid EP4 receptor, Uniprot P05177, P08684, P10632, P10635, P11712, P20813, P33261, P34995, P35408, P43114, P43115, and P43116
DOI: 10.7270/q22n5427
title: BindingDB Entry 50046347: Docking of competitive inhibitors to the P2X7 receptor family reveals key differences responsible for changes in response between rat and human.

description: Small molecule binding data for protein P2X purinoceptor, P2X purinoceptor 7, P2X purinoceptor 7 (P2X7), and P2X7 purinoceptor, Uniprot Q64663 and Q99572
DOI: 10.7270/q2377bfk
title: BindingDB Entry 50045818: Design, synthesis and antibacterial activity of cinnamaldehyde derivatives as inhibitors of the bacterial cell division protein FtsZ.

description: Small molecule binding data for protein Cell division protein FtsZ, Uniprot P0A9A6
DOI: 10.7270/q2416zx5
title: BindingDB Entry 50046843: Hit Optimization of 5-Substituted-N-(piperidin-4-ylmethyl)-1H-indazole-3-carboxamides: Potent Glycogen Synthase Kinase-3 (GSK-3) Inhibitors with in Vivo Activity in Model of Mood Disorders.

description: Small molecule binding data for protein Dual-specificity tyrosine-phosphorylation regulated kinase 2, Extracellular signal-regulated kinase 5 (ERK5), G-protein coupled receptor kinase 2, and Glycogen synthase kinase-3, Uniprot P25098, P49841, Q13164, and Q92630
DOI: 10.7270/q2668g3q
title: BindingDB Entry 50047373: Differentiation of ROMK potency from hERG potency in the phenacetyl piperazine series through heterocycle incorporation.

description: Small molecule binding data for protein 1,3-beta-glucan synthase component GLS2, ATP-sensitive inward rectifier potassium channel 1, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Inward rectifier potassium channel 2, Inward rectifier potassium channel 4, Renal Outer Medullary Potassium (ROMK), Voltage-gated calcium channel, and Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2), Uniprot O00555, P08684, P10635, P11712, P35560, P40989, P48048, P48050, P63252, and Q99250
DOI: 10.7270/q2708359
title: BindingDB Entry 50045817: Cyclopropyl-containing positive allosteric modulators of metabotropic glutamate receptor subtype 5.

description: Small molecule binding data for protein Metabotropic glutamate receptor 5, Uniprot Q3UVX5
DOI: 10.7270/q27s7qm4
title: BindingDB Entry 50046842: Monoamine oxidase inhibitory activities of heterocyclic chalcones.

description: Small molecule binding data for protein Amine oxidase [flavin-containing] A and Amine oxidase [flavin-containing] B, Uniprot P21397 and P27338
DOI: 10.7270/q29z96tq
title: BindingDB Entry 50047372: Design, synthesis and bioactivity of novel phthalimide derivatives as acetylcholinesterase inhibitors.

description: Small molecule binding data for protein Acetylcholinesterase and Butyrylcholinesterase (BuChE), Uniprot O42275 and P81908
DOI: 10.7270/q2b56mjb
title: BindingDB Entry 50046345: An oxidative coupling product of luteolin with cysteine ester and its enhanced inhibitory activity for xanthine oxidase.

description: Small molecule binding data for protein Xanthine oxidase, Uniprot P47989
DOI: 10.7270/q2bc41h5
title: BindingDB Entry 50047877: Discovery of novel 2',4'-dimethyl-[4,5'-bithiazol]-2-yl amino derivatives as orally bioavailable TRPV4 antagonists for the treatment of pain: Part 1.

description: Small molecule binding data for protein 1,3-beta-glucan synthase component GLS2, Transient receptor potential cation channel subfamily V member 1, Transient receptor potential cation channel subfamily V member 4, and Vanilloid receptor, Uniprot P40989, Q8NER1, Q9ERZ8, and Q9HBA0
DOI: 10.7270/q2bk1f61
title: BindingDB Entry 50046849: A novel class of negative allosteric modulators of NMDA receptor function.

description: Small molecule binding data for protein Glutamate [NMDA] receptor subunit epsilon 1/zeta 1, Glutamate [NMDA] receptor subunit epsilon 2/zeta 1, and Glutamate [NMDA] receptor subunit epsilon 3/zeta 1, Uniprot P35439, Q00959, Q00960, and Q00961
DOI: 10.7270/q2br8twx
title: BindingDB Entry 50045816: Rapid development of two factor IXa inhibitors from hit to lead.

description: Small molecule binding data for protein Coagulation factor IX and X and Coagulation factor X/antithrombin III, Uniprot P00740 and P00742
DOI: 10.7270/q2cc12m3
title: BindingDB Entry 50047869: 2-Benzylidene-1-indanone derivatives as inhibitors of monoamine oxidase.

description: Small molecule binding data for protein Amine oxidase [flavin-containing] A, Amine oxidase [flavin-containing] B, Monoamine Oxidase Type B (MAO-B), and Monoamine oxidase, Uniprot P19643, P21396, P21397, and P27338
DOI: 10.7270/q2fq9zhm
title: BindingDB Entry 50047371: Part 1: Notch-sparing¿-secretase inhibitors: The identification of novel naphthyl and benzofuranyl amide analogs.

description: Small molecule binding data for protein Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2 and Presenilin-1, Uniprot P49768, P49810, Q8WW43, Q92542, Q96BI3, and Q9NZ42
DOI: 10.7270/q2fx7c79
title: BindingDB Entry 50046344: Discovery and characterization of a potent and selective EP4 receptor antagonist.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2B6, Cytochrome P450 2C19, Cytochrome P450 2C8, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Prostaglandin E2 receptor, Prostaglandin E2 receptor EP1 subtype (EP1), Prostaglandin E2 receptor EP2 subtype (EP2), and Prostaglandin E2 receptor EP4 subtype (EP4), Uniprot P05177, P08684, P10632, P10635, P11712, P20813, P33261, P34995, P35408, P43115, and P43116
DOI: 10.7270/q2g44s7h
title: BindingDB Entry 50047876: Application of oxime-diversification to optimize ligand interactions within a cryptic pocket of the polo-like kinase 1 polo-box domain.

description: Small molecule binding data for protein Serine/threonine-protein kinase PLK1, Uniprot P53350
DOI: 10.7270/q2gb25vf
title: BindingDB Entry 50046848: Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.

description: Small molecule binding data for protein DNA gyrase, Uniprot P0A0K8
DOI: 10.7270/q2kk9dkr
title: BindingDB Entry 50046343: Discovery of potent, selective small molecule inhibitors ofa-subtype of type III phosphatidylinositol-4-kinase (PI4KIIIa).

description: Small molecule binding data for protein PI3-kinase subunit alpha, PI3-kinase subunit beta, PI3-kinase subunit delta, PI3-kinase subunit gamma, PI4KA/PI4KAP2, Phosphatidylinositol 4-kinase beta (PIK4KB), and Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma, Uniprot O00329, O60331, P42336, P42338, P48736, and Q9UBF8
DOI: 10.7270/q2ks6thr
title: BindingDB Entry 50047875: Benzo[b]thiophene-2-carboxamide derivatives as potent urotensin-II receptor antagonists.

description: Small molecule binding data for protein Urotensin II receptor, Uniprot Q9UKP6
DOI: 10.7270/q2pz5bh7
title: BindingDB Entry 50045821: Novel myricetin derivatives: Design, synthesis and anticancer activity.

description: Small molecule binding data for protein Telomerase reverse transcriptase, Uniprot O14746
DOI: 10.7270/q2qj7k7g
title: BindingDB Entry 50047874: The discovery and preclinical characterization of 6-chloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)quinoline-5-carboxamide based P2X7 antagonists.

description: Small molecule binding data for protein P2X purinoceptor 7, Uniprot Q99572 and Q9Z1M0
DOI: 10.7270/q2qr4zzc
title: BindingDB Entry 50046846: Discovery, synthesis and structure-activity analysis of symmetrical 2,7-disubstituted fluorenones as urea transporter inhibitors.

description: Small molecule binding data for protein Urea transporter A1 (UT-A1) and Urea transporter B (UT-B), Uniprot P97689 and Q62668
DOI: 10.7270/q2sx6g4x
title: BindingDB Entry 50047376: Amine-free melanin-concentrating hormone receptor 1 antagonists: Novel non-basic 1-(2H-indazole-5-yl)pyridin-2(1H)-one derivatives and mitigation of mutagenicity in Ames test.

description: Small molecule binding data for protein 1,3-beta-glucan synthase component GLS2, Cytochrome P450 3A, GPR24, and Melanin-concentrating hormone receptor, Uniprot P08684, P40989, and Q99705
DOI: 10.7270/q2tq637z
title: BindingDB Entry 50045820: Structure-activity relationships and molecular studies of novel arylpiperazinylalkyl purine-2,4-diones and purine-2,4,8-triones with antidepressant and anxiolytic-like activity.

description: Small molecule binding data for protein 5-Hydroxytryptamine receptor 6 (5-HT6), 5-Hydroxytryptamine receptor 7 (5-HT7), Dopamine receptor D2L/neurotensin receptor NTS1, and Serotonin (5-HT) receptor, Uniprot P14416, P19327, P34969, and P50406
DOI: 10.7270/q2v98b0n
title: BindingDB Entry 50047873: Synthesis and biological evaluation of N-cyanoalkyl-, N-aminoalkyl-, and N-guanidinoalkyl-substituted 4-aminoquinoline derivatives as potent, selective, brain permeable antitrypanosomal agents.

description: Small molecule binding data for protein Acetylcholinesterase, Uniprot O42275
DOI: 10.7270/q2vh5qp3
title: BindingDB Entry 50046845: Discovery of 2-aryloxy-4-amino-quinazoline derivatives as novel protease-activated receptor 2 (PAR2) antagonists.

description: Small molecule binding data for protein Proteinase-activated receptor 2, Uniprot P55085
DOI: 10.7270/q2xp76ts
title: BindingDB Entry 50047375: Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis.

description: Small molecule binding data for protein Histone Lysine Demethylase, Histone demethylase JARID1A, Lysine-specific demethylase 3A, Lysine-specific demethylase 5B (KDM5Flag-5B-FL), Lysine-specific demethylase 6B (KDM6B), and Probable JmjC domain-containing histone demethylation protein 2C, Uniprot B2RXH2, O15054, P29375, Q15652, Q9UGL1, and Q9Y4C1
DOI: 10.7270/q2zg6tzw
title: BindingDB Entry 50045819: Search for factors affecting antibacterial activity and toxicity of 1,2,4-triazole-ciprofloxacin hybrids.

description: Small molecule binding data for protein DNA Gyrase, Uniprot P0AES4 and P0AES6
DOI: 10.7270/q228099r
title: BindingDB Entry 50045826: Discovery of novel non-covalent inhibitors selective to theß5-subunit of the human 20S proteasome.

description: Small molecule binding data for protein 20S proteasome chymotrypsin-like, Uniprot P28074
DOI: 10.7270/q22v2j24
title: BindingDB Entry 50047879: Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.

description: Small molecule binding data for protein Cathepsin D and Renin, Uniprot P00797 and P07339
DOI: 10.7270/q2319xqw
title: BindingDB Entry 50046851: Diversification of edaravone via palladium-catalyzed hydrazine cross-coupling: Applications against protein misfolding and oligomerization of beta-amyloid.

description: Small molecule binding data for protein Beta amyloid A4 protein, Uniprot P05067
DOI: 10.7270/q2571dwk
title: BindingDB Entry 50047381: Kinetically Selective Inhibitors of Human Carbonic Anhydrase Isozymes I, II, VII, IX, XII, and XIII.

description: Small molecule binding data for protein Carbonic anhydrase, Carbonic anhydrase 12, Carbonic anhydrase 13 (CA XIII), Carbonic anhydrase 2, Carbonic anhydrase 7, and Carbonic anhydrase 9, Uniprot O43570, P00915, P00918, P43166, Q16790, and Q8N1Q1
DOI: 10.7270/q261121g
title: BindingDB Entry 50045825: (±) cis-Bisamido epoxides: A novel series of potent FXIII-A inhibitors.

description: Small molecule binding data for protein Coagulation factor XIII and Protein-glutamine gamma-glutamyltransferase 2 (TG2), Uniprot P00488, P21980, and Q9H035
DOI: 10.7270/q26d5vs5
title: BindingDB Entry 50046346: Phenoxymethyl 1,3-oxazoles and 1,2,4-oxadiazoles as potent and selective agonists of free fatty acid receptor 1 (GPR40).

description: Small molecule binding data for protein Free fatty acid receptor 1, Free fatty acid receptor 2, Free fatty acid receptor 3, and Free fatty acid receptor 4, Uniprot O14842, O14843, O15552, and Q5NUL3
DOI: 10.7270/q26m38sf
title: BindingDB Entry 50047878: Guttiferone A Aggregates Modulate Silent Information Regulator 1 (SIRT1) Activity.

description: Small molecule binding data for protein NAD-dependent deacetylase sirtuin 1 and NAD-dependent deacetylase sirtuin 2, Uniprot Q8IXJ6 and Q96EB6
DOI: 10.7270/q26t0phr
title: BindingDB Entry 50046850: Development of highly potent phosphodiesterase 10A (PDE10A) inhibitors: Synthesis and in vitro evaluation of 1,8-dipyridinyl- and 1-pyridinyl-substituted imidazo[1,5-a]quinoxalines.

description: Small molecule binding data for protein Phosphodiesterase 1, Phosphodiesterase 9A, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, and cAMP-specific 3',5'-cyclic phosphodiesterase 4A, Uniprot O76083, P27815, Q01064, and Q9Y233
DOI: 10.7270/q29s1sr3
title: BindingDB Entry 50045824: Pyrazole phenylcyclohexylcarbamates as inhibitors of human fatty acid amide hydrolases (FAAH).

description: Small molecule binding data for protein Fatty-acid amide hydrolase 1 (FAAH) and Monoglyceride Lipase (MGL), Uniprot O00519 and Q99685
DOI: 10.7270/q2dr2xd7
title: BindingDB Entry 50047379: Turmeric Sesquiterpenoids: Expeditious Resolution, Comparative Bioactivity, and a New Bicyclic Turmeronoid.

description: Small molecule binding data for protein Signal transducer and activator of transcription 3, Uniprot P40763
DOI: 10.7270/q2fj2jgt
title: BindingDB Entry 50045823: Discovery and biological evaluation of tetrahydrothieno[2,3-c]pyridine derivatives as selective metabotropic glutamate receptor 1 antagonists for the potential treatment of neuropathic pain.

description: Small molecule binding data for protein Metabotropic glutamate receptor 1 and Metabotropic glutamate receptor 5, Uniprot P41594 and Q13255
DOI: 10.7270/q2jh3p3h
title: BindingDB Entry 50047378: Anti-HIV Drug Discovery and Development: Current Innovations and Future Trends.

description: Small molecule binding data for protein C-C chemokine receptor type 5, C-X-C chemokine receptor type 4 (CXCR4), Cytochrome P450 2D6 (2D6), Integrase, and Protease, Uniprot P10635, P51681, P61073, and Q9YQ12
DOI: 10.7270/q2jq12sb
title: BindingDB Entry 50046351: Synthesis and evaluation of pyrrolotriazine based molecules as PI3 kinase inhibitors.

description: Small molecule binding data for protein PI3-kinase subunit alpha, Uniprot P42336
DOI: 10.7270/q2jw8gvk
title: BindingDB Entry 50047883: Novel approach of fragment-based lead discovery applied to renin inhibitors.

description: Small molecule binding data for protein Renin, Uniprot P00797
DOI: 10.7270/q2k64kst
title: BindingDB Entry 50045822: A solid-phase combinatorial approach for indoloquinolizidine-peptides with high affinity at D(1) and D(2) dopamine receptors.

description: Small molecule binding data for protein Adenosine receptor A1, Adenosine receptor A2a, Dopamine D1 and D2 receptor, and Dopamine receptor D2L/neurotensin receptor NTS1, Uniprot P14416, P21728, P29274, and P30542
DOI: 10.7270/q2m0479n
title: BindingDB Entry 50046847: Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance.

description: Small molecule binding data for protein Reverse transcriptase, Uniprot Q9WKE8
DOI: 10.7270/q2p84dsc
title: BindingDB Entry 50047377: 3D-QSAR-aided design, synthesis, in vitro and in vivo evaluation of dipeptidyl boronic acid proteasome inhibitors and mechanism studies.

description: Small molecule binding data for protein 20S proteasome chymotrypsin-like, Uniprot P28074
DOI: 10.7270/q2pc345n
title: BindingDB Entry 50046350: Sulfonamide bearing pyrazolylpyrazolines as potent inhibitors of carbonic anhydrase isoforms I, II, IX and XII.

description: Small molecule binding data for protein Carbonic anhydrase, Carbonic anhydrase 12, Carbonic anhydrase 2, and Carbonic anhydrase 9, Uniprot O43570, P00915, P00918, and Q16790
DOI: 10.7270/q2pn97k9
title: BindingDB Entry 50047882: Design, synthesis, and activity evaluation of selective inhibitors of anti-apoptotic Bcl-2 proteins: The effects on the selectivity of the P1 pockets in the active sites.

description: Small molecule binding data for protein Apoptosis regulator Bcl-2, Bcl-xL/BAK, and Induced myeloid leukemia cell differentiation protein Mcl-1, Uniprot P10415, Q07817, and Q07820
DOI: 10.7270/q2pr7xt0
title: BindingDB Entry 50046854: Hit-to-lead optimization of phenylsulfonyl hydrazides for a potent suppressor of PGE2 production: Synthesis, biological activity, and molecular docking study.

description: Small molecule binding data for protein Prostaglandin E synthase, Uniprot O14684
DOI: 10.7270/q2t43vv4
title: BindingDB Entry 50046349: Design, synthesis and evaluation of MCH receptor 1 antagonists--Part III: Discovery of pre-clinical development candidate BI 186908.

description: Small molecule binding data for protein Cytochrome P450 2C19, Cytochrome P450 2C8, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, GPR24, Melanin-concentrating hormone receptor, and Voltage-gated potassium channel, Uniprot P08684, P10632, P10635, P11712, P33261, Q12809, and Q99705
DOI: 10.7270/q2xg9sth
title: BindingDB Entry 50045827: Structure-based design and synthesis of covalent-reversible inhibitors to overcome drug resistance in EGFR.

description: Small molecule binding data for protein Epidermal growth factor receptor, Uniprot P00533, P04626, P21860, and Q15303
DOI: 10.7270/q2xw4mkj
title: BindingDB Entry 50046348: Molecular modeling based approach, synthesis, and cytotoxic activity of novel benzoin derivatives targeting phosphoinostide 3-kinase (PI3Ka).

description: Small molecule binding data for protein PI3-kinase subunit alpha, Uniprot P42336
DOI: 10.7270/q2z321k4
title: BindingDB Entry 50047880: TBA

description: Small molecule binding data for protein 1,3-beta-glucan synthase component GLS2, Cathepsin (B and K), Cathepsin (H and K), Cathepsin (L and K), Cathepsin D, Cathepsin E, Cathepsin G, Cathepsin K, Cathepsin S, Cathepsin Z, Dipeptidyl peptidase 1, and Dipeptidyl peptidase I, Uniprot P07339, P07711, P07858, P08311, P09668, P14091, P25774, P40989, P43235, P53634, P97821, and Q9UBR2
DOI: 10.7270/q2z89f70
title: BindingDB Entry 50046852: Synthesis of 5-trifluoromethyl-2-sulfonylpyridine PPARß/d antagonists: Effects on the affinity and selectivity towards PPARß/d.

description: Small molecule binding data for protein Peroxisome proliferator-activated receptor delta (PPAR delta), Uniprot Q03181
DOI: 10.7270/q21g0p4t
title: BindingDB Entry 50047382: Oxaspirol B with p97 Inhibitory Activity and Other Oxaspirols from Lecythophora sp. FL1375 and FL1031, Endolichenic Fungi Inhabiting Parmotrema tinctorum and Cladonia evansii.

description: Small molecule binding data for protein Valosin containing protein, p97 subunit, Uniprot P55072
DOI: 10.7270/q25140x4
title: BindingDB Entry 50045833: Synthesis, characterization, hypoglycemic and aldose reductase inhibition activity of arylsulfonylspiro[fluorene-9,5'-imidazolidine]-2',4'-diones.

description: Small molecule binding data for protein Aldose reductase (ALR2), Uniprot P16116
DOI: 10.7270/q25d8tmb
title: BindingDB Entry 50046354: Design, synthesis and evaluation of MCH receptor 1 antagonists--Part I: Optimization of HTS hits towards an in vivo efficacious tool compound BI 414.

description: Small molecule binding data for protein 5-Hydroxytryptamine receptor 2A (5-HT2A), Cytochrome P450 2D6 (2D6), GPR24, Melanin-concentrating hormone receptor, and Muscarinic acetylcholine receptor M1, Uniprot P10635, P11229, P28223, and Q99705
DOI: 10.7270/q25m67ph
title: BindingDB Entry 50047886: Recent progress in the identification of adenosine monophosphate-activated protein kinase (AMPK) activators.

description: Small molecule binding data for protein AMPK alpha1/beta2/gamma1, AMPK alpha2/beta1/gamma1, and AMPK alpha2/beta2/gamma3, Uniprot P54619, P54646, Q13131, and Q9Y478
DOI: 10.7270/q28s4rn5
title: BindingDB Entry 50045832: Identification of MK-8133: An orexin-2 selective receptor antagonist with favorable development properties.

description: Small molecule binding data for protein Orexin receptor 1 and Orexin receptor 2, Uniprot O43613, O43614, and S4X0W3
DOI: 10.7270/q29025p6
title: BindingDB Entry 50047380: Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.

description: Small molecule binding data for protein CDK8/Cyclin C and Cyclin-C, Uniprot P24863 and P49336
DOI: 10.7270/q2959kb2
title: BindingDB Entry 50046353: Synthesis and biological evaluation of 3,5-disubstituted-4-alkynylisoxozales as a novel class of HSP90 inhibitors.

description: Small molecule binding data for protein HSP90 and hnRNPA2/B1 and Heat shock protein HSP90, Uniprot P07900 and P08238
DOI: 10.7270/q29c70d7
title: BindingDB Entry 50047885: Discovery, design and synthesis of 6H-anthra[1,9-cd]isoxazol-6-one scaffold as G9a inhibitor through a combination of shape-based virtual screening and structure-based molecular modification.

description: Small molecule binding data for protein Protein G9a (G9a), Uniprot Q96KQ7
DOI: 10.7270/q29k4d33
title: BindingDB Entry 50046857: Molecular Mechanism of Action of Triazolobenzodiazepinone Agonists of the Type 1 Cholecystokinin Receptor. Possible Cooperativity across the Receptor Homodimeric Complex.

description: Small molecule binding data for protein Cholecystokinin receptor, Uniprot P30551, P30553, P32238, and P32239
DOI: 10.7270/q2dz0b3g
title: BindingDB Entry 50046352: Identification of alpha-substituted acylamines as novel, potent, and orally active mGluR5 negative allosteric modulators.

description: Small molecule binding data for protein Metabotropic glutamate receptor 5, Uniprot P41594