cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.7270/q2ng4rg7
title: BindingDB Entry 50038053: Dipeptidyl-alpha,beta-epoxyesters as potent irreversible inhibitors of the cysteine proteases cruzain and rhodesain.

description: Small molecule binding data for protein Cruzipain and Rhodesain, Uniprot P25779
DOI: 10.7270/q2nv9k68
title: BindingDB Entry 50038963: Discovery of new inhibitors of resistant Streptococcus pneumoniae penicillin binding protein (PBP) 2x by structure-based virtual screening.

description: Small molecule binding data for protein Penicillin-binding protein 2X and Penicillin-binding protein 2x, Uniprot P14677 and P59676
DOI: 10.7270/q2p26zvk
title: BindingDB Entry 50037111: Cyclohexylmethylpiperidinyltriphenylpropioamide: a selective muscarinic M(3) antagonist discriminating against the other receptor subtypes.

description: Small molecule binding data for protein Muscarinic acetylcholine receptor, Muscarinic acetylcholine receptor M1, Muscarinic acetylcholine receptor M1/M5 chimeric protein, Muscarinic acetylcholine receptor M2, and Muscarinic acetylcholine receptor M2 and M4, Uniprot P08172, P08173, P08912, P11229, and P20309
DOI: 10.7270/q2rr209t
title: BindingDB Entry 50039793: Identification of chalcones as potent and selective PDE5A1 inhibitors.

description: Small molecule binding data for protein Phosphodiesterase 5A, Uniprot Q28156
DOI: 10.7270/q2s75h5h
title: BindingDB Entry 50038052: New 1,8-naphthyridine and quinoline derivatives as CB2 selective agonists.

description: Small molecule binding data for protein Cannabinoid receptor 1 and Cannabinoid receptor 2, Uniprot P21554 and P34972
DOI: 10.7270/q2sn09wp
title: BindingDB Entry 50038962: Synthesis and in vitro evaluation of 2,4-diamino-1,3,5-triazine derivatives as neuronal voltage-gated sodium channel blockers.

description: Small molecule binding data for protein Dihydrofolate reductase (DHFR), Uniprot P00376
DOI: 10.7270/q2st7qk0
title: BindingDB Entry 50037110: Novel antagonists acting at the P2Y(1) purinergic receptor: synthesis and conformational analysis using potentiometric and nuclear magnetic resonance titration techniques.

description: Small molecule binding data for protein P2X purinoceptor 1, P2X purinoceptor 3, and Purinergic receptor P2Y1, Uniprot P47900, P51575, and P56373
DOI: 10.7270/q2wh2r15
title: BindingDB Entry 50039792: Synthesis and SAR of selective small molecule neuropeptide Y Y2 receptor antagonists.

description: Small molecule binding data for protein Neuropeptide Y receptor type 2, Uniprot P49146
DOI: 10.7270/q2wm1f4f
title: BindingDB Entry 50037117: Design, synthesis, and evaluation of opioid analogues with non-peptidic beta-turn scaffold: enkephalin and endomorphin mimetics.

description: Small molecule binding data for protein Kappa-type opioid receptor and Mu-type opioid receptor, Uniprot P35372 and P41145
DOI: 10.7270/q2xd12kz
title: BindingDB Entry 50038961: N-hydroxybenzimidazole inhibitors of the transcription factor LcrF in Yersinia: novel antivirulence agents.

description: Small molecule binding data for protein Exoenzyme S synthesis regulatory protein exsA, Uniprot P26993
DOI: 10.7270/q2xk8g9q
title: BindingDB Entry 50037109: New type of metalloproteinase inhibitor: design and synthesis of new phosphonamide-based hydroxamic acids.

description: Small molecule binding data for protein ADAM17, Collagenase, Disintegrin and metalloproteinase domain-containing protein 9 (ADAM9), Matrix metalloproteinase-1 (MMP1), and Stromelysin-1, Uniprot P03956, P08254, P14780, P78536, and Q13443
DOI: 10.7270/q2057gwf
title: BindingDB Entry 50038977: mu-Opioid/5-HT4 dual pharmacologically active agents-efforts towards an effective opioid analgesic with less GI and respiratory side effects (Part I).

description: Small molecule binding data for protein 5-hydroxytryptamine receptor 4 (5-HT4), Mu-type opioid receptor, and Serotonin 3 (5-HT3) receptor, Uniprot P35372, P46098, and Q13639
DOI: 10.7270/q20866bm
title: BindingDB Entry 50039799: Identification of a phenylacylsulfonamide series of dual Bcl-2/Bcl-xL antagonists.

description: Small molecule binding data for protein Apoptosis regulator Bcl-2 and Bcl-xL/BAK, Uniprot P10415 and Q07817
DOI: 10.7270/q20c4whd
title: BindingDB Entry 50037124: A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening.

description: Small molecule binding data for protein Alpha-chymotrypsin, Beta-galactosidase, Beta-lactamase AmpC, Chymotrypsin, and Dihydrofolate reductase, Uniprot P00378, P00766, P00811, P16278, and Q99895
DOI: 10.7270/q23x87kd
title: BindingDB Entry 50038976: 5-(2-Pyrimidinyl)-imidazo[1,2-a]pyridines are antibacterial agents targeting the ATPase domains of DNA gyrase and topoisomerase IV.

description: Small molecule binding data for protein DNA gyrase subunit B and ParE, Uniprot P0A4L9
DOI: 10.7270/q2416z2z
title: BindingDB Entry 50039798: Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.

description: Small molecule binding data for protein Apoptosis regulator Bcl-2 and Bcl-xL/BAK, Uniprot P10415 and Q07817
DOI: 10.7270/q2445n74
title: BindingDB Entry 50037123: Synthesis and biological characterization of L-N(6)-(1-iminoethyl)lysine 5-tetrazole-amide, a prodrug of a selective iNOS inhibitor.

description: Small molecule binding data for protein Nitric oxide synthase, brain, Nitric oxide synthase, inducible, and Nitric-oxide synthase (endothelial and brain), Uniprot P29475 and P35228
DOI: 10.7270/q24j0fz9
title: BindingDB Entry 50038057: The biology and chemistry of hyperlipidemia.

description: Small molecule binding data for protein ATP-citrate synthase, Cholesteryl ester transfer protein, Cytochrome P450 51, Lanosterol synthase, and Pancreatic lipase, Uniprot P11597, P16233, P48450, P53396, and Q64654
DOI: 10.7270/q27945h6
title: BindingDB Entry 50038064: Design and synthesis of indane-ureido-thioisobutyric acids: A novel class of PPARalpha agonists.

description: Small molecule binding data for protein Peroxisome proliferator-activated receptor, Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor alpha (PPAR alpha), and Peroxisome proliferator-activated receptor delta (PPAR delta), Uniprot P37230, P37231, Q03181, and Q07869
DOI: 10.7270/q27p90bk
title: BindingDB Entry 50038975: Discovery of novel diarylketoxime derivatives as selective and orally active melanin-concentrating hormone 1 receptor antagonists.

description: Small molecule binding data for protein GPR145, GPR24, Melanin-concentrating hormone receptor, Melanin-concentrating hormone receptor 1, and Voltage-gated potassium channel, Uniprot Q12809, Q969V1, and Q99705
DOI: 10.7270/q27p90fx
title: BindingDB Entry 50039797: Towards a KCC2 blocker pharmacophore model.

description: Small molecule binding data for protein Solute carrier family 12 member 5, Uniprot Q63633
DOI: 10.7270/q2c24x80
title: BindingDB Entry 50038063: Synthesis and evaluation of novel heterocyclic MMP inhibitors.

description: Small molecule binding data for protein Collagenase, Matrix metalloproteinase-1 (MMP1), and Matrix metalloproteinase-12 (MMP12), Uniprot P03956, P08253, P14780, and P39900
DOI: 10.7270/q2cf9r2x
title: BindingDB Entry 50038974: Design, synthesis, and examination of neuron protective properties of alkenylated and amidated dehydro-silybin derivatives.

description: Small molecule binding data for protein Xanthine dehydrogenase/oxidase, Uniprot P22985
DOI: 10.7270/q2cn74nd
title: BindingDB Entry 50037121: Inhibition of protein-protein association by small molecules: approaches and progress.

description: Small molecule binding data for protein C-C chemokine receptor type 2, C-C chemokine receptor type 5, C5a anaphylatoxin chemotactic receptor (C5aR), Glutathione S-transferase A2, Grb2-SH2, Low affinity neurotrophin receptor p75NTR, Neurotrophic tyrosine kinase receptor, Nitric oxide synthase, inducible, SRC, and VEGF-receptor 2 and tyrosine-protein kinase SRC, Uniprot O95950, P04629, P06239, P08138, P09210, P12931, P21730, P35228, P41597, P51681, and P62993
DOI: 10.7270/q2gt5p1v
title: BindingDB Entry 50038062: Brunneins A-C, beta-carboline alkaloids from Cortinarius brunneus.

description: Small molecule binding data for protein Acetylcholinesterase and Butyrylcholinesterase (BChE), Uniprot P23795 and Q9N1N9
DOI: 10.7270/q2h70gss
title: BindingDB Entry 50038973: Carbonic anhydrase inhibitors. Inhibition of the Rv1284 and Rv3273 beta-carbonic anhydrases from Mycobacterium tuberculosis with diazenylbenzenesulfonamides.

description: Small molecule binding data for protein Carbonic Anhydrase (mtCA 1), Carbonic anhydrase 2, and PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Uniprot P00918 and P9WPJ7
DOI: 10.7270/q2h70gvp
title: BindingDB Entry 50039795: 5-Cyano-6-oxo-1,6-dihydro-pyrimidines as potent antagonists targeting exchange proteins directly activated by cAMP.

description: Small molecule binding data for protein Rap guanine nucleotide exchange factor 4, Uniprot Q8WZA2
DOI: 10.7270/q2h995xz
title: BindingDB Entry 50037120: 4-(4-cycloalkyl/aryl-oxazol-5-yl)benzenesulfonamides as selective cyclooxygenase-2 inhibitors: enhancement of the selectivity by introduction of a fluorine atom and identification of a potent, highly selective, and orally active COX-2 inhibitor JTE-522(1).

description: Small molecule binding data for protein Cyclooxygenase and Cyclooxygenase-1 (COX-1), Uniprot P23219 and P35354
DOI: 10.7270/q2m046gg
title: BindingDB Entry 50039802: Disubstituted piperidines as potent orexin (hypocretin) receptor antagonists.

description: Small molecule binding data for protein Orexin receptor 1 and Orexin receptor 2, Uniprot O43613, O43614, and S4X0W3
DOI: 10.7270/q2mk6dqq
title: BindingDB Entry 50038061: Benzylphenethylamine alkaloids from Hosta plantaginea with inhibitory activity against tobacco mosaic virus and acetylcholinesterase.

description: Small molecule binding data for protein Acetylcholinesterase, Uniprot P22303
DOI: 10.7270/q2n017g2
title: BindingDB Entry 50038972: Identification of small molecule inhibitors of proline-rich tyrosine kinase 2 (Pyk2) with osteogenic activity in osteoblast cells.

description: Small molecule binding data for protein Focal adhesion kinase 1/vascular endothelial growth factor receptor 3, Interferon-induced, double-stranded RNA-activated protein kinase, JAK2/TYK2, JAK3/JAK1, PTK2B protein tyrosine kinase 2 beta (PTK2B), Pancreatic endoplasmic reticulum kinase (PERK), Protein-tyrosine kinase 2-beta, Tyrosine-protein kinase JAK1, and Tyrosine-protein kinase JAK2, Uniprot O60674, P19525, P23458, P29597, P52333, Q05397, Q14289, Q9NZJ5, and Q9QVP9
DOI: 10.7270/q2n017kd
title: BindingDB Entry 50039794: Sulfonyl-morpholino-pyrimidines: SAR and development of a novel class of selective mTOR kinase inhibitor.

description: Small molecule binding data for protein Cytochrome P450 2C9, PI3-kinase subunit alpha, Serine/threonine-protein kinase mTOR, and Voltage-gated potassium channel, Uniprot P11712, P42336, P42345, and Q12809
DOI: 10.7270/q2n29xn9
title: BindingDB Entry 50037119: Carbonic anhydrase inhibitors. A general approach for the preparation of water-soluble sulfonamides incorporating polyamino-polycarboxylate tails and of their metal complexes possessing long-lasting, topical intraocular pressure-lowering properties.

description: Small molecule binding data for protein Carbonic Anhydrase IV, Carbonic anhydrase, and Carbonic anhydrase 2, Uniprot P00915, P00918, and Q95323
DOI: 10.7270/q2qr4z52
title: BindingDB Entry 50039801: Synthesis of constrained benzocinnolinone analogues of CEP-26401 (irdabisant) as potent, selective histamine H3 receptor inverse agonists.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Histamine H3 receptor, Histamine receptor (H3), and Voltage-gated potassium channel, Uniprot P05177, P08684, P10635, P11712, P33261, Q12809, Q9QYN8, and Q9Y5N1
DOI: 10.7270/q2r78g2k
title: BindingDB Entry 50038060: Glycogen synthase kinase-3 (GSK-3) inhibitory activity and structure-activity relationship (SAR) studies of the manzamine alkaloids. Potential for Alzheimer's disease.

description: Small molecule binding data for protein Cyclin-Dependent Kinase 5 (CDK5) and Glycogen synthase kinase-3, Uniprot P49841, Q00535, and Q15078
DOI: 10.7270/q2rr2051
title: BindingDB Entry 50038971: Alkyl-bridged substituted 8-arylquinolines as highly potent PDE IV inhibitors.

description: Small molecule binding data for protein Cytochrome P450 2C9, Uniprot P11712
DOI: 10.7270/q2rv0pdq
title: BindingDB Entry 50037118: Modeling of binding modes and inhibition mechanism of some natural ligands of farnesyl transferase using molecular docking.

description: Small molecule binding data for protein Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit, Uniprot Q02293 and Q04631
DOI: 10.7270/q2vh5pwc
title: BindingDB Entry 50039800: The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide (AZD6703), a clinical p38a MAP kinase inhibitor for the treatment of inflammatory diseases.

description: Small molecule binding data for protein Mitogen-activated protein kinase 14 and Voltage-gated potassium channel, Uniprot Q12809 and Q16539
DOI: 10.7270/q2w096rf
title: BindingDB Entry 50038059: Flavonoids as opioid receptor ligands: identification and preliminary structure-activity relationships.

description: Small molecule binding data for protein Delta-type opioid receptor, Uniprot P41143
DOI: 10.7270/q2wd41jx
title: BindingDB Entry 50038970: Semi-rigid tripeptide agonists of melanocortin receptors.

description: Small molecule binding data for protein Melanocortin receptor 1, Melanocortin receptor 3, Melanocortin receptor 4, Melanocortin receptor 5 (MC5R), and Melanocyte-stimulating hormone receptor, Uniprot P33033, P41149, P56450, Q01726, and Q01727
DOI: 10.7270/q22j6cpj
title: BindingDB Entry 50038073: Advances in development of dopaminergic aporphinoids.

description: Small molecule binding data for protein 5-Hydroxytryptamine receptor 7 (5-HT7), DOPAMINE, Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor, Dopamine Transporter (DAT), Serotonin (5-HT) receptor, Sodium-dependent serotonin transporter, and Tyrosine 3-hydroxylase, Uniprot P07101, P18901, P19327, P23977, P31652, P34969, and P61169
DOI: 10.7270/q22z16g1
title: BindingDB Entry 50038984: The discovery of thienopyridine analogues as potent IkappaB kinase beta inhibitors. Part II.

description: Small molecule binding data for protein Ephrin receptor, Ephrin type-A receptor 3 (EPHA3), Epidermal growth factor receptor, Fibroblast growth factor receptor 3, Hepatocyte growth factor receptor, Inhibitor of NF-kappa-B kinase (IKK), Insulin receptor, Insulin-like growth factor I receptor, Neurotrophic tyrosine kinase receptor, Platelet-derived growth factor receptor, SRC, Tyrosine-protein kinase BTK, Tyrosine-protein kinase ITK/TSK, Tyrosine-protein kinase SYK, and Vascular endothelial growth factor receptor, Uniprot L7RSL3, O14920, O15111, P00533, P04629, P06213, P07948, P08069, P08581, P16234, P17948, P22607, P29317, P29320, P43405, Q06187, and Q08881
DOI: 10.7270/q2319wzm
title: BindingDB Entry 50039806: Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency Prediction.

description: Small molecule binding data for protein VEGF-receptor 2 and tyrosine-protein kinase SRC, Uniprot P12931
DOI: 10.7270/q23j3dsg
title: BindingDB Entry 50038065: Alkaloids with human delta-opioid receptor binding affinity from the Australian rainforest tree Peripentadenia mearsii.

description: Small molecule binding data for protein Delta-type opioid receptor, Uniprot P41143
DOI: 10.7270/q26974d8
title: BindingDB Entry 50038072: Novel sst5-selective somatostatin dicarba-analogues: synthesis and conformation-affinity relationships.

description: Small molecule binding data for protein Somatostatin receptor, Uniprot P30872, P30874, P31391, P32745, and P35346
DOI: 10.7270/q26q1z5x
title: BindingDB Entry 50038983: The first Hes1 dimer inhibitors from natural products.

description: Small molecule binding data for protein Transcription factor HES-1, Uniprot P35428
DOI: 10.7270/q26t0npk
title: BindingDB Entry 50039805: S-Farnesyl-Thiopropionic Acid (FTPA) Triazoles as Potent Inhibitors of Isoprenylcysteine Carboxyl Methyltransferase.

description: Small molecule binding data for protein Isoprenylcysteine carboxyl methyltransferase, Uniprot O60725
DOI: 10.7270/q26w9btr
title: BindingDB Entry 50037130: Discovery of a thieno[2,3-d]pyrimidine-2,4-dione bearing a p-methoxyureidophenyl moiety at the 6-position: a highly potent and orally bioavailable non-peptide antagonist for the human luteinizing hormone-releasing hormone receptor.

description: Small molecule binding data for protein Gonadotropin releasing hormone 1 (GnRHR1) and Gonadotropin-releasing hormone receptor, Uniprot P30968 and P30969
DOI: 10.7270/q27w6cz4
title: BindingDB Entry 50037122: Beta-C-mannosides as selectin inhibitors.

description: Small molecule binding data for protein Alpha-1-acid glycoprotein 1 and P-selectin/P-selectin glycoprotein ligand 1, Uniprot P02763 and Q14242
DOI: 10.7270/q2b27w4m
title: BindingDB Entry 50038071: Discovery of potent and selective dipeptidyl peptidase IV inhibitors derived from beta-aminoamides bearing subsituted triazolopiperazines.

description: Small molecule binding data for protein Dipeptidyl peptidase 2 (DPP II), Dipeptidyl peptidase 4 (DPP4), Dipeptidyl peptidase IV, Dipeptidyl peptidase IX, Dipeptidyl peptidase VIII, Fibroblast activation protein alpha, Xaa-Pro aminopeptidase 1, and Xaa-Pro dipeptidase, Uniprot P12955, P27487, P28843, Q12884, Q6V1X1, Q86TI2, Q9NQW7, and Q9UHL4
DOI: 10.7270/q2bg2pxp
title: BindingDB Entry 50038982: Grassystatins A-C from marine cyanobacteria, potent cathepsin E inhibitors that reduce antigen presentation.

description: Small molecule binding data for protein ADAM17, Angiotensin-converting enzyme, Beta-secretase 1, Calpain1/2, Caspase-1, Caspase-10, Caspase-14, Caspase-2, Caspase-3, Caspase-4, Caspase-5, Caspase-6, Caspase-7, Caspase-8, Caspase-9, Cathepsin (B and K), Cathepsin (H and K), Cathepsin D, Cathepsin E, Cathepsin K, Cathepsin S, Cathepsin V, Cathepsin Z, Chymase, Coagulation factor X/antithrombin III, Coagulation factor XI, Collagenase, Dipeptidyl peptidase 4 (DPP4), Dipeptidyl peptidase I, Dipeptidyl peptidase IX, Dipeptidyl peptidase VIII, Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10), Disintegrin and metalloproteinase domain-containing protein 9 (ADAM9), Elastase, Kallikrein 4, Kallikrein 5, Kallikrein 8, Matrix Metalloproteinase-8 (MMP-8), Matrix metalloproteinase 10, Matrix metalloproteinase 11, Matrix metalloproteinase-1 (MMP1), Matrix metalloproteinase-12 (MMP12), Matrix metalloproteinase-14 (MMP14), Matrix metalloproteinase-7 (MMP7), Papain, Plasma kallikrein (KLKB1), Plasminogen, Prothrombin, Renin, Stromelysin-1, Trypsin, Tryptase, Urokinase-type plasminogen activator, and Vitamin K-dependent protein C, Uniprot O14672, O60259, O60911, P00734, P00742, P00747, P00749, P00760, P00772, P00784, P00797, P03951, P03952, P03956, P04070, P07339, P07384, P07858, P08253, P08254, P09237, P09238, P09668, P12821, P14091, P14780, P22894, P23946, P24347, P25774, P27487, P29466, P31944, P39900, P42574, P42575, P43235, P45452, P49662, P50281, P51878, P53634, P55210, P55211, P55212, P56817, P70343, P78536, Q13443, Q14790, Q15661,P20231, Q6V1X1, Q86TI2, Q92851, Q9NRR2, Q9UBR2, and Q9Y5K2
DOI: 10.7270/q2bg2q1f
title: BindingDB Entry 50039804: Novel 3-Oxazolidinedione-6-aryl-pyridinones as Potent, Selective, and Orally Active EP3 Receptor Antagonists.

description: Small molecule binding data for protein COX-1, COX-2, Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, PTGER2, Prostaglandin E2 receptor, Prostaglandin E2 receptor EP1 subtype (EP1), Prostaglandin E2 receptor EP2 subtype (EP2), Prostaglandin E2 receptor EP4 subtype (EP4), Prostanoid DP receptor, Prostanoid FP receptor, and Voltage-gated potassium channel, Uniprot P05177, P08684, P10635, P11712, P33261, P34980, P34995, P35355, P35408, P43088, P43115, P43116, Q12809, Q13258, and Q63921
DOI: 10.7270/q2bp03j1
title: BindingDB Entry 50037129: Relationship between stereochemistry and the beta3-adrenoceptor agonistic activity of 4'-hydroxynorephedrine derivative as an agent for treatment of frequent urination and urinary incontinence.

description: Small molecule binding data for protein Adrenergic receptor beta, Beta-2 adrenergic receptor, and Beta-3 adrenergic receptor, Uniprot P10608, P13945, and P54833
DOI: 10.7270/q2f76dmc
title: BindingDB Entry 50039811: Discovery of Novel Small Molecule Mer Kinase Inhibitors for the Treatment of Pediatric Acute Lymphoblastic Leukemia.

description: Small molecule binding data for protein AXL receptor tyrosine kinase, MER intracellular domain/EGFR extracellular domain chimera, and Tyrosine-protein kinase receptor TYRO3, Uniprot P30530, Q06418, and Q12866
DOI: 10.7270/q2ft8mw2
title: BindingDB Entry 50038070: Structural diversity and plasticity associated with nucleotides targeting orotidine monophosphate decarboxylase.

description: Small molecule binding data for protein Orotidine phosphate decarboxylase, Uniprot P03962
DOI: 10.7270/q2g73fpv
title: BindingDB Entry 50038981: Synthesis of sigma receptor ligands with unsymmetrical spiro connection of the piperidine moiety.

description: Small molecule binding data for protein Sigma-1 receptor, Uniprot Q60492
DOI: 10.7270/q2g73frr
title: BindingDB Entry 50039803: Pharmacophore Refinement Guides the Rational Design of Nanomolar-Range Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease.

description: Small molecule binding data for protein Botulinum neurotoxin type A, Uniprot P10845
DOI: 10.7270/q2gf0v7x
title: BindingDB Entry 50037128: Specific targeting of acetylcholinesterase and butyrylcholinesterase recognition sites. Rational design of novel, selective, and highly potent cholinesterase inhibitors.

description: Small molecule binding data for protein Acetylcholinesterase and Cholinesterase, Uniprot P06276, P22303, and P23795
DOI: 10.7270/q2kk9cn7
title: BindingDB Entry 50038069: Discovery and biological evaluation of 5-aryl-2-furfuramides, potent and selective blockers of the Nav1.8 sodium channel with efficacy in models of neuropathic and inflammatory pain.

description: Small molecule binding data for protein 5-Hydroxytryptamine receptor 2A (5-HT2A), Cholecystokinin receptor, Dopamine D1 and D2 receptor, Sodium channel protein type X alpha subunit, Translocator protein, Voltage-gated potassium channel, Voltage-gated sodium channel subunit Nav1.5, and Voltage-gated sodium channel subunit alpha Nav1.8, Uniprot P21728, P28223, P30536, P32238, Q12809, Q14524, Q6QIY3, and Q9Y5Y9
DOI: 10.7270/q2m046dk
title: BindingDB Entry 50038980: Discovery of potent and selective histone deacetylase inhibitors via focused combinatorial libraries of cyclic alpha3beta-tetrapeptides.

description: Small molecule binding data for protein Histone deacetylase, Histone deacetylase 1, Histone deacetylase 3/NCoR1, and Histone deacetylase 8, Uniprot A0A024QZ26, O15379, Q13547, Q9BY41, and Q9UBN7
DOI: 10.7270/q2m32whg
title: BindingDB Entry 50037127: Further studies on conformationally constrained tricyclic tropane analogues and their uptake inhibition at monoamine transporter sites: synthesis of (Z)-9-(substituted arylmethylene)-7-azatricyclo[4.3.1.0(3,7)]decanes as a novel class of serotonin transporter inhibitors.

description: Small molecule binding data for protein Dopamine Transporter (DAT), Norepinephrine Monoamine transporters, and Sodium-dependent serotonin transporter, Uniprot P23977 and P31652
DOI: 10.7270/q2qc04b2
title: BindingDB Entry 50038068: Positive and negative modulation of group I metabotropic glutamate receptors.

description: Small molecule binding data for protein Metabotropic glutamate receptor, Metabotropic glutamate receptor 5, and metabotropic glutamate 1/2, Uniprot P23385, P31424, and P41594