cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.7270/q2736r5f
title: BindingDB Entry 50032561: Virtual screening to identify novel antagonists for the G protein-coupled NK3 receptor.

description: Small molecule binding data for protein Neurokinin 3 receptor, Uniprot P29371
DOI: 10.7270/q27w6cb2
title: BindingDB Entry 50031623: Developing a complete pharmacology for AMPA receptors: a perspective on subtype-selective ligands.

description: Small molecule binding data for protein GRIA1, GRIA2, GRIA3, Glutamate receptor 1 (GluA1), Glutamate receptor ionotropic AMPA, Glutamate receptor ionotropic, AMPA 2, and Glutamate receptor ionotropic, AMPA 4, Uniprot P19490, P19491, P19492, P19493, P42261, P42262, P42263, and P48058
DOI: 10.7270/q2862gvx
title: BindingDB Entry 50034236: Discovery and pharmacological characterization of N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide hydrochloride (anagliptin hydrochloride salt) as a potent and selective DPP-IV inhibitor.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Dipeptidyl peptidase 2 (DPP II), Dipeptidyl peptidase 4 (DPP4), Dipeptidyl peptidase IX, Dipeptidyl peptidase VIII, Fibroblast activation protein alpha, and Voltage-gated potassium channel, Uniprot P05177, P08684, P10635, P11712, P27487, P33261, Q12809, Q12884, Q6V1X1, Q86TI2, and Q9UHL4
DOI: 10.7270/q2bv7gwf
title: BindingDB Entry 50032560: Novel potent orally active multitargeted receptor tyrosine kinase inhibitors: synthesis, structure-activity relationships, and antitumor activities of 2-indolinone derivatives.

description: Small molecule binding data for protein Platelet-derived growth factor receptor beta, Tyrosine-protein kinase Kit (Kit), and Vascular endothelial growth factor receptor 2, Uniprot P09619, P10721, and P35968
DOI: 10.7270/q2bz66fz
title: BindingDB Entry 50034243: 1,2-Benzothiazine 1,1-dioxide carboxylate derivatives as novel potent inhibitors of aldose reductase.

description: Small molecule binding data for protein Aldose reductase, Uniprot P07943
DOI: 10.7270/q2cn742s
title: BindingDB Entry 50031622: Synthesis and evaluation of novel rutaecarpine derivatives and related alkaloids derivatives as selective acetylcholinesterase inhibitors.

description: Small molecule binding data for protein Acetylcholinesterase and Butyrylcholinesterase (BuChE), Uniprot O42275 and P81908
DOI: 10.7270/q2dz08nt
title: BindingDB Entry 50033384: Biological evaluation of novel benzisoxazole derivatives as PPARd agonists.

description: Small molecule binding data for protein Peroxisome proliferator-activated receptor, Peroxisome proliferator-activated receptor alpha (PPAR alpha), and Peroxisome proliferator-activated receptor delta (PPAR delta), Uniprot P37231, Q03181, and Q07869
DOI: 10.7270/q2gm87kq
title: BindingDB Entry 50032559: Side chain cyclization based on serine residues: synthesis, structure, and activity of a novel cyclic analogue of the parathyroid hormone fragment 1-11.

description: Small molecule binding data for protein Parathyroid hormone receptor, Uniprot Q03431
DOI: 10.7270/q2gm87rz
title: BindingDB Entry 50034242: Design and synthesis of pyridin-2-ylmethylaminopiperidin-1-ylbutyl amide CCR5 antagonists that are potent inhibitors of M-tropic (R5) HIV-1 replication.

description: Small molecule binding data for protein C-C chemokine receptor type 5 and Voltage-gated potassium channel, Uniprot P51681 and Q12809
DOI: 10.7270/q2hd7vt5
title: BindingDB Entry 50031621: The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).

description: Small molecule binding data for protein 3-phosphoinositide dependent protein kinase-1, AKT/p21CIP1, and Ribosomal protein S6 kinase (P70S6K), Uniprot O15530, P23443, and P31749
DOI: 10.7270/q2hm58wb
title: BindingDB Entry 50034234: 13,13-Dimethyl-des-C,D analogues of (20S)-1a,25-dihydroxy-2-methylene-19-norvitamin D3 (2MD): total synthesis, docking to the VDR, and biological evaluation.

description: Small molecule binding data for protein Vitamin D receptor, Uniprot P13053
DOI: 10.7270/q2jq11b3
title: BindingDB Entry 50033383: Virtual screening and further development of novel ALK inhibitors.

description: Small molecule binding data for protein ALK tyrosine kinase receptor, Uniprot Q9UM73
DOI: 10.7270/q2kp82gx
title: BindingDB Entry 50033375: 3-Substituted 3-(4-aryloxyaryl)-propanoic acids as GPR40 agonists.

description: Small molecule binding data for protein Calcium channel (Type L), Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Free fatty acid receptor 1, and Voltage-gated potassium channel, Uniprot O14842, P08684, P10635, P11712, Q12809, Q13936, and Q76JU9
DOI: 10.7270/q2mc9080
title: BindingDB Entry 50032558: Novela3ß4 nicotinic acetylcholine receptor-selective ligands. Discovery, structure-activity studies, and pharmacological evaluation.

description: Small molecule binding data for protein Neuronal acetylcholine receptor, Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit, and Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit, Uniprot P04757, P09483, P12390, P12392, and Q05941
DOI: 10.7270/q2n58mjw
title: BindingDB Entry 50031620: Evaluation of aldose reductase inhibition and docking studies of 6'-nitro and 6',6''-dinitrorosmarinic acids.

description: Small molecule binding data for protein Aldose reductase (AR), Uniprot P15121
DOI: 10.7270/q2pg1s2f
title: BindingDB Entry 50033382: Synthesis and evaluation of heteroarylalanine diacids as potent and selective neutral endopeptidase inhibitors.

description: Small molecule binding data for protein Atrial natriuretic factor and Neprilysin, Uniprot P01160 and P08473
DOI: 10.7270/q2r49r0b
title: BindingDB Entry 50032557: Bicyclic substituted hydroxyphenylmethanones as novel inhibitors of 17ß-hydroxysteroid dehydrogenase type 1 (17ß-HSD1) for the treatment of estrogen-dependent diseases.

description: Small molecule binding data for protein Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1) and Estradiol 17-beta-dehydrogenase 2, Uniprot P14061 and P37059
DOI: 10.7270/q2r49r61
title: BindingDB Entry 50034240: New serotonin 5-HT(1A) receptor agonists with neuroprotective effect against ischemic cell damage.

description: Small molecule binding data for protein 5-hydroxytryptamine receptor 1A, Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor, HTR4, and Serotonin (5-HT) receptor, Uniprot P08908, P14842, P19327, P32305, P35563, P61169, and Q62758
DOI: 10.7270/q2rx9c7v
title: BindingDB Entry 50031619: Synthesis, structure and affinity of novel 3-alkoxy-1,2-dihydro-3H-1,4-benzodiazepin-2-ones for CNS central and peripheral benzodiazepine receptors.

description: Small molecule binding data for protein Peripheral-Type Benzodiazepine Receptor, Uniprot P16257
DOI: 10.7270/q2t72hsr
title: BindingDB Entry 50033381: New indole amide derivatives as potent CRTH2 receptor antagonists.

description: Small molecule binding data for protein Cytochrome P450 2C9, Cytochrome P450 3A, G protein-coupled receptor 44, Prostanoid DP receptor, and Prostanoid TP receptor, Uniprot P08684, P11712, P21731, Q13258, and Q9Y5Y4
DOI: 10.7270/q2vt1scg
title: BindingDB Entry 50032556: In vivo characterization of a dual adenosine A2A/A1 receptor antagonist in animal models of Parkinson's disease.

description: Small molecule binding data for protein Adenosine receptor A1 and Adenosine receptor A2a, Uniprot P29274 and P30542
DOI: 10.7270/q2vx0gz1
title: BindingDB Entry 50034239: Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors.

description: Small molecule binding data for protein Cell division protein FtsZ, Uniprot P9WN95
DOI: 10.7270/q2wm1dkv
title: BindingDB Entry 50031618: Synthesis and pharmacological evaluation of new 5-(cyclo)alkyl-5-phenyl- and 5-spiroimidazolidine-2,4-dione derivatives. Novel 5-HT1A receptor agonist with potential antidepressant and anxiolytic activity.

description: Small molecule binding data for protein Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor and Serotonin (5-HT) receptor, Uniprot P14842, P19327, and P61169
DOI: 10.7270/q2z038hg
title: BindingDB Entry 50033380: Design of a potent, soluble glucokinase activator with increased pharmacokinetic half-life.

description: Small molecule binding data for protein Hexokinase type IV, Uniprot P35557
DOI: 10.7270/q2zk5gxz
title: BindingDB Entry 50032563: The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part III: the three microdose candidates.

description: Small molecule binding data for protein Cyclooxygenase and Cyclooxygenase-1 (COX-1), Uniprot P23219 and P35354
DOI: 10.7270/q20c4vxc
title: BindingDB Entry 50031625: Novel cyclic-imide peptidomimetics as aminopeptidase N inhibitors. Structure-based design, chemistry and activity evaluation. II.

description: Small molecule binding data for protein Aminopeptidase N, Uniprot P15144
DOI: 10.7270/q21r6qvp
title: BindingDB Entry 50033387: Synthesis and evaluation of carbaborane derivatives of indomethacin as cyclooxygenase inhibitors.

description: Small molecule binding data for protein Cyclooxygenase, Cyclooxygenase-2 (COX-2), and Prostaglandin G/H synthase (cyclooxygenase), Uniprot P05979, P35354, and Q05769
DOI: 10.7270/q22b8z8w
title: BindingDB Entry 50032570: Antimalarial histone deacetylase inhibitors containing cinnamate or NSAID components.

description: Small molecule binding data for protein Histone Deacetylase (pfHDAC-1)
DOI: 10.7270/q2348khq
title: BindingDB Entry 50031632: A series of alpha-heterocyclic carboxaldehyde thiosemicarbazones inhibit topoisomerase IIalpha catalytic activity.

description: Small molecule binding data for protein Topoisomerase II alpha (HuTopoIIα), Uniprot P11388
DOI: 10.7270/q23f4q3k
title: BindingDB Entry 50034245: Benzenediol-berberine hybrids: multifunctional agents for Alzheimer's disease.

description: Small molecule binding data for protein Acetylcholinesterase and Butyrylcholinesterase (BChE), Uniprot O42275 and Q9N1N9
DOI: 10.7270/q2445mmn
title: BindingDB Entry 50031624: Designing inhibitors against fructose 1,6-bisphosphatase: exploring natural products for novel inhibitor scaffolds.

description: Small molecule binding data for protein Fructose-1,6-bisphosphatase 1 (FBPase), Uniprot P00636 and P09467
DOI: 10.7270/q24j0ffk
title: BindingDB Entry 50033394: Identification of plasmepsin inhibitors as selective anti-malarial agents using ligand based drug design.

description: Small molecule binding data for protein Plasmepsin 2, Uniprot P46925
DOI: 10.7270/q25h7gmv
title: BindingDB Entry 50033386: Discovery of novel quaternary ammonium derivatives of (3R)-quinuclidinyl carbamates as potent and long acting muscarinic antagonists.

description: Small molecule binding data for protein Muscarinic acetylcholine receptor, Muscarinic acetylcholine receptor M1, and Muscarinic acetylcholine receptor M2, Uniprot P08172, P11229, and P20309
DOI: 10.7270/q2639pzr
title: BindingDB Entry 50032569: Synthesis and SAR of 4-aryl-1-(indazol-5-yl)pyridin-2(1H)ones as MCH-1 antagonists for the treatment of obesity.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2B6, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, and Melanin-concentrating hormone receptor, Uniprot P05177, P08684, P10635, P11712, P20813, P33261, and Q99705
DOI: 10.7270/q2765fr0
title: BindingDB Entry 50034244: Trace amine-associated receptor 1 is a stereoselective binding site for compounds in the amphetamine class.

description: Small molecule binding data for protein Serotonin and norepinephrine transporters (SERT/NET), Sodium-dependent dopamine transporter, Sodium-dependent noradrenaline transporter, Trace amine-associated receptor 1, Trace amine-associated receptor 1 (TAAR1), and trace amine-associated receptor 1, Uniprot P23975, P31645, Q01959, Q8HZ64, Q923Y8, Q923Y9, and Q96RJ0
DOI: 10.7270/q29887bk
title: BindingDB Entry 50033385: 2,6-Disubstituted pyrazines and related analogs as NR2B site antagonists of the NMDA receptor with anti-depressant activity.

description: Small molecule binding data for protein Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, Glutamate [NMDA] receptor, N-methyl D-aspartate receptor subtype 2B (NMDA)(NR2B), and Voltage-gated potassium channel, Uniprot P08684, P10635, Q00960, Q12809, Q12879, and Q13224
DOI: 10.7270/q29w0fq5
title: BindingDB Entry 50032568: Discovery and synthesis of 6,7,8,9-tetrahydro-5H-pyrimido-[4,5-d]azepines as novel TRPV1 antagonists.

description: Small molecule binding data for protein Transient receptor potential cation channel subfamily V member 1 and Vanilloid receptor, Uniprot O35433 and Q8NER1
DOI: 10.7270/q2bp02xj
title: BindingDB Entry 50031630: Gneyulins A and B, stilbene trimers, and noidesols A and B, dihydroflavonol-C-glucosides, from the bark of Gnetum gnemonoides.

description: Small molecule binding data for protein Sodium/glucose cotransporter 1 (SGLT1) and Sodium/glucose cotransporter 2 (SGLT2), Uniprot P13866 and P31639
DOI: 10.7270/q2d21xxp
title: BindingDB Entry 50033392: Design, synthesis and pharmacological evaluation of spirocyclics(1) receptor ligands with exocyclic amino moiety (increased distance 1).

description: Small molecule binding data for protein Sigma-1 receptor, Uniprot Q60492
DOI: 10.7270/q2fn16fw
title: BindingDB Entry 50032567: Inhibitors selective for HDAC6 in enzymes and cells.

description: Small molecule binding data for protein Histone deacetylase and Histone deacetylase 1, Uniprot A0A024QZ26, Q13547, and Q9UBN7
DOI: 10.7270/q2gf0tnw
title: BindingDB Entry 50031629: Phenolic constituents of the aerial parts of Cimicifuga simplex and Cimicifuga japonica.

description: Small molecule binding data for protein Hyaluronidase, Uniprot Q12794
DOI: 10.7270/q2hq4075
title: BindingDB Entry 50033391: Efficacy switching SAR of mGluR5 allosteric modulators: highly potent positive and negative modulators from one chemotype.

description: Small molecule binding data for protein Metabotropic glutamate receptor 5, Uniprot P41594
DOI: 10.7270/q2kd1z57
title: BindingDB Entry 50032566: A targeted low molecular weight near-infrared fluorescent probe for prostate cancer.

description: Small molecule binding data for protein Glutamate carboxypeptidase II, Uniprot Q04609
DOI: 10.7270/q2kd1zbg
title: BindingDB Entry 50034249: The arginine mimickingß-amino acidß³hPhe(3-H2N-CH2) as S1 ligand in cyclotheonamide-basedß-tryptase inhibitors.

description: Small molecule binding data for protein Coagulation factor X/antithrombin III, Kallikrein-1 (KLK1), Plasma kallikrein (KLKB1), and Prothrombin, Uniprot P00734, P00742, P03952, and P06870
DOI: 10.7270/q2m61kd2
title: BindingDB Entry 50031628: JBIR-22, an inhibitor for protein-protein interaction of the homodimer of proteasome assembly factor 3.

description: Small molecule binding data for protein Proteasome assembly chaperone 3, Uniprot Q9BT73
DOI: 10.7270/q2mc90f7
title: BindingDB Entry 50034241: Novel cyclohexyl-amides as potent antibacterials targeting bacterial type IIA topoisomerases.

description: Small molecule binding data for protein Voltage-gated potassium channel, Uniprot Q12809
DOI: 10.7270/q2ng4qxn
title: BindingDB Entry 50033390: Naphthol derivatives as TRPV1 inhibitors for the treatment of urinary incontinence.

description: Small molecule binding data for protein Transient receptor potential cation channel subfamily V member 1 and Vanilloid receptor, Uniprot O35433 and Q8NER1
DOI: 10.7270/q2q52pwj
title: BindingDB Entry 50032565: Structure-activity relationships for inhibition of inosine monophosphate dehydrogenase and differentiation induction of K562 cells among the mycophenolic acid derivatives.

description: Small molecule binding data for protein Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1) and Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2), Uniprot P12268 and P20839
DOI: 10.7270/q2q52q1r
title: BindingDB Entry 50034248: Effect of 2',6'-dimethyl-L-tyrosine (Dmt) on pharmacological activity of cyclic endomorphin-2 and morphiceptin analogs.

description: Small molecule binding data for protein Nociceptin/mu opioid receptor and Opioid receptors; mu & delta, Uniprot P33533 and P33535
DOI: 10.7270/q2qz2b4g
title: BindingDB Entry 50031627: Synthesis of new pyrrolo[2,3-d]pyrimidine derivatives and evaluation of their activities against human colon cancer cell lines.

description: Small molecule binding data for protein Thymidylate synthase, Uniprot P04818
DOI: 10.7270/q2s75gnc
title: BindingDB Entry 50033389: Structure-based design, synthesis, and nonalcoholic steatohepatitis (NASH)-preventive effect of phenylpropanoic acid peroxisome proliferator-activated receptor (PPAR)a-selective agonists.

description: Small molecule binding data for protein Peroxisome proliferator-activated receptor, Peroxisome proliferator-activated receptor alpha (PPAR alpha), and Peroxisome proliferator-activated receptor delta (PPAR delta), Uniprot P37231, Q03181, and Q07869
DOI: 10.7270/q2tx3fmz
title: BindingDB Entry 50032564: Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors.

description: Small molecule binding data for protein Vascular endothelial growth factor receptor 2, Uniprot P35968
DOI: 10.7270/q2tx3fs6
title: BindingDB Entry 50034247: Novel amino-piperidines as potent antibacterials targeting bacterial type IIA topoisomerases.

description: Small molecule binding data for protein Voltage-gated potassium channel, Uniprot Q12809
DOI: 10.7270/q2vq32tb
title: BindingDB Entry 50031626: Gymnochromes E and F, cytotoxic phenanthroperylenequinones from a deep-water crinoid, Holopus rangii.

description: Small molecule binding data for protein Histone deacetylase 1 and Induced myeloid leukemia cell differentiation protein Mcl-1, Uniprot Q07820 and Q13547
DOI: 10.7270/q2x067c3
title: BindingDB Entry 50033388: Phosphodiesterase inhibitors. Part 1: Synthesis and structure-activity relationships of pyrazolopyridine-pyridazinone PDE inhibitors developed from ibudilast.

description: Small molecule binding data for protein Phosphodiesterase 3 (PDE3), cAMP-specific 3',5'-cyclic phosphodiesterase 4B, and cGMP-specific 3',5'-cyclic phosphodiesterase, Uniprot O76074, Q07343, and Q14432
DOI: 10.7270/q2xp7569
title: BindingDB Entry 50032571: Tetrahydrocarboline analogs as MCH-1 antagonists.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2B6, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, and Melanin-concentrating hormone receptor, Uniprot P05177, P08684, P10635, P11712, P20813, P33261, and Q99705
DOI: 10.7270/q2zp46jc
title: BindingDB Entry 50034246: Design, synthesis and biological activity of original pyrazolo-pyrido-diazepine, -pyrazine and -oxazine dione derivatives as novel dual Nox4/Nox1 inhibitors.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, NADPH oxidase 1, NADPH oxidase 2 (NOX2), NADPH oxidase 4, NADPH oxidase 5, and Xanthine oxidase, Uniprot P04839, P05177, P08684, P10635, P11712, P33261, P47989, Q96PH1, Q9NPH5, and Q9Y5S8
DOI: 10.7270/q20r9pq9
title: BindingDB Entry 50033395: Non-oxime pyrazole based inhibitors of B-Raf kinase.

description: Small molecule binding data for protein RAF serine/threonine protein kinase, Uniprot P15056
DOI: 10.7270/q21g0mhx
title: BindingDB Entry 50032578: The synthesis and SAR of novel diarylsulfone 11ß-HSD1 inhibitors.

description: Small molecule binding data for protein 11-beta-hydroxysteroid dehydrogenase 1, Uniprot P28845
DOI: 10.7270/q22807rr
title: BindingDB Entry 50031645: Mechanism-based inhibitors of the aspartyl protease plasmepsin II as potential antimalarial agents.

description: Small molecule binding data for protein Cathepsin D and Plasmepsin 2, Uniprot P07339 and P46925
DOI: 10.7270/q22f7nww
title: BindingDB Entry 50034253: Electron-donating para-methoxy converts a benzamide-isoquinoline derivative into a highly Sigma-2 receptor selective ligand.

description: Small molecule binding data for protein OPIATE Sigma, Uniprot Q9R0C9
DOI: 10.7270/q2542nvc
title: BindingDB Entry 50032577: Sulfonamide derivatives of styrylheterocycles as a potent inhibitor of COX-2-mediated prostaglandin E2 production.

description: Small molecule binding data for protein Cyclooxygenase-2 (COX-2), Uniprot Q05769
DOI: 10.7270/q2571cfb
title: BindingDB Entry 50034260: Molecular insights into human monoamine oxidase (MAO) inhibition by 1,4-naphthoquinone: evidences for menadione (vitamin K3) acting as a competitive and reversible inhibitor of MAO.

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/q25x2939
title: BindingDB Entry 50031644: NO-releasing esters show carbonic anhydrase inhibitory action against human isoforms I and II.

description: Small molecule binding data for protein Carbonic anhydrase and Carbonic anhydrase 2, Uniprot P00915 and P00918
DOI: 10.7270/q2668dn2
title: BindingDB Entry 50034252: Thio- and aminocaffeine analogues as inhibitors of human monoamine oxidase.

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/q26w9b6p
title: BindingDB Entry 50031631: Synthesis, molecular modeling and biological evaluation of novel tadalafil analogues as phosphodiesterase 5 and colon tumor cell growth inhibitors, new stereochemical perspective.

description: Small molecule binding data for protein cGMP-specific 3',5'-cyclic phosphodiesterase, Uniprot O76074
DOI: 10.7270/q279451x
title: BindingDB Entry 50033401: From benzimidazole to indole-5-carboxamide Thumb Pocket I inhibitors of HCV NS5B polymerase. Part 1: indole C-2 SAR and discovery of diamide derivatives with nanomolar potency in cell-based subgenomic replicons.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), and Cytochrome P450 3A, Uniprot P05177, P08684, P10635, P11712, and P33261
DOI: 10.7270/q289166r
title: BindingDB Entry 50033393: Synthesis and biological evaluation of 3-alkyl-dihydrotetrabenazine derivatives as vesicular monoamine transporter-2 (VMAT2) ligands.

description: Small molecule binding data for protein Vesicular monoamine transporter 2 (VMAT2), Uniprot Q01827
DOI: 10.7270/q28w3djb
title: BindingDB Entry 50032576: Conformationally constrained NR2B selective NMDA receptor antagonists derived from ifenprodil: Synthesis and biological evaluation of tetrahydro-3-benzazepine-1,7-diols.

description: Small molecule binding data for protein Glutamate [NMDA] receptor subunit epsilon 2/zeta 1, Metabotropic glutamate receptor 5, and Sigma-1 receptor, Uniprot P41594, Q05586, Q13224, and Q60492
DOI: 10.7270/q29p31s5
title: BindingDB Entry 50031642: Virtual screening, selection and development of a benzindolone structural scaffold for inhibition of lumazine synthase.

description: Small molecule binding data for protein 6,7-dimethyl-8-ribityllumazine synthase, Uniprot P9WHE9
DOI: 10.7270/q29z95cg
title: BindingDB Entry 50034251: Conformationally restricted analogs of the direct thrombin inhibitor FM 19.

description: Small molecule binding data for protein Prothrombin, Uniprot P00734
DOI: 10.7270/q2c24ws9
title: BindingDB Entry 50033400: Orally active aminopyridines as inhibitors of tetrameric fructose-1,6-bisphosphatase.

description: Small molecule binding data for protein Fructose-1,6-bisphosphatase 1 and Fructose-1,6-bisphosphatase 1 (FBPase), Uniprot P09467 and Q9QXD6
DOI: 10.7270/q2dn459h
title: BindingDB Entry 50032575: 5-benzyloxytryptamine as an antagonist of TRPM8.

description: Small molecule binding data for protein Transient receptor potential cation channel subfamily M member 8 (TRPM8), Uniprot Q7Z2W7