cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.7270/q2mg7png
title: BindingDB Entry 50031557: Derivatives of schisandrin with increased inhibitory potential on prostaglandin E(2) and leukotriene B(4) formation in vitro.

description: Small molecule binding data for protein 5-lipoxygenase/FLAP, Prostaglandin G/H synthase (Cyclooxygenase-2), and Prostaglandin G/H synthase (cyclooxygenase), Uniprot P05979, P09917, and P79208
DOI: 10.7270/q2ns0v6g
title: BindingDB Entry 50033327: Identification, characterization, and implications of species-dependent plasma protein binding for the oral Hedgehog pathway inhibitor vismodegib (GDC-0449).

description: Small molecule binding data for protein Serum albumin and Sonic hedgehog protein, Uniprot P02768, P02770, and Q15465
DOI: 10.7270/q2pg1s0j
title: BindingDB Entry 50032504: Biological activities of novel gyrase inhibitors of the aminocoumarin class.

description: Small molecule binding data for protein DNA Gyrase Subunit B, Uniprot P0AES6
DOI: 10.7270/q2qf8t4c
title: BindingDB Entry 50032494: Kojyl thioether derivatives having both tyrosinase inhibitory and anti-inflammatory properties.

description: Small molecule binding data for protein Tyrosinase, Uniprot O42713
DOI: 10.7270/q2qf8t85
title: BindingDB Entry 50034186: Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor.

description: Small molecule binding data for protein Histamine H1 receptor, Histamine receptor (H3), and Histamine receptor (H4), Uniprot P35367, Q9H3N8, and Q9Y5N1
DOI: 10.7270/q2r78fc6
title: BindingDB Entry 50031556: Design and synthesis of tricyclic sulfones as gamma-secretase inhibitors with greatly reduced Notch toxicity.

description: Small molecule binding data for protein Cytochrome P450 3A, Uniprot P08684
DOI: 10.7270/q2rj4jsd
title: BindingDB Entry 50033335: Potent bivalent Smac mimetics: effect of the linker on binding to inhibitor of apoptosis proteins (IAPs) and anticancer activity.

description: Small molecule binding data for protein Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3), and X-linked inhibitor of apoptosis protein (XIAP), Uniprot P98170, Q13489, and Q13490
DOI: 10.7270/q2v124zp
title: BindingDB Entry 50031565: Synthesis and preliminary pharmacological characterisation of a new class of nitrogen-containing bisphosphonates (N-BPs).

description: Small molecule binding data for protein Squalene synthetase, Uniprot Q02769
DOI: 10.7270/q2v69k0w
title: BindingDB Entry 50034185: Synthesis and SAR of 2-phenoxypyridines as novel c-Jun N-terminal kinase inhibitors.

description: Small molecule binding data for protein Mitogen-activated protein kinase 10 and c-Jun N-terminal kinase, JNK, Uniprot P45983 and P53779
DOI: 10.7270/q2w0962g
title: BindingDB Entry 50031555: Synthesis and biological evaluation of piperazinyl heterocyclic antagonists of the gonadotropin releasing hormone (GnRH) 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/q2w959h4
title: BindingDB Entry 50033334: Chiral sulfoxides as metabolites of 2-thioimidazole-based p38a mitogen-activated protein kinase inhibitors: enantioselective synthesis and biological evaluation.

description: Small molecule binding data for protein Mitogen-activated protein kinase 14, Uniprot Q16539
DOI: 10.7270/q2z038d4
title: BindingDB Entry 50032502: Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, and Voltage-gated potassium channel, Uniprot P05177, P08684, P10635, P11712, P33261, and Q12809
DOI: 10.7270/q2zs2wn8
title: BindingDB Entry 50031564: 4,7-Dichloro benzothien-2-yl sulfonylaminomethyl boronic acid: first boronic acid-derived beta-lactamase inhibitor with class A, C, and D activity.

description: Small molecule binding data for protein Beta-lactamase and Beta-lactamase SHV-5, Uniprot P05364, P0A3M1, P24735, and Q8RLA6
DOI: 10.7270/q2zw1m5b
title: BindingDB Entry 50032492: Design, syntheses, and SAR of 2,8-diazaspiro[4.5]decanones as T-type calcium channel antagonists.

description: Small molecule binding data for protein Calcium channel (Type T,L) and Voltage-gated calcium channel subunit alpha Cav2.2, Uniprot O95180 and Q00975
DOI: 10.7270/q2028rvn
title: BindingDB Entry 50033341: 1,6-Dihydro-2H-indeno[5,4-b]furan derivatives: design, synthesis, and pharmacological characterization of a novel class of highly potent MT2-selective agonists.

description: Small molecule binding data for protein Melatonin receptor, Uniprot P48039 and P49286
DOI: 10.7270/q21r6qrb
title: BindingDB Entry 50032512: The GABA(A) receptor as a target for photochromic molecules.

description: Small molecule binding data for protein GABA receptor alpha-1/beta-3/gamma-2 subunit, GABA receptor alpha-2/beta-3/gamma-2 subunit, GABA receptor alpha-3/beta-2/gamma-2 subunit, GABA receptor alpha-3/beta-3/gamma-2 subunit, GABA receptor alpha-4/beta-3/gamma-2 subunit, and GABA receptor alpha-5/beta-3/gamma-2 subunit, Uniprot P14867, P18507, P28472, P31644, P34903, P47869, P47870, and P48169
DOI: 10.7270/q22j6c0k
title: BindingDB Entry 50031571: Assessing the trypanocidal potential of natural and semi-synthetic diketopiperazines from two deep water marine-derived fungi.

description: Small molecule binding data for protein Acetolactate synthase catalytic subunit, mitochondrial, Farnesyl diphosphate synthase, Mycothiol S-conjugate amidase, and Thioredoxin reductase 1 (TrxR), Uniprot P07342, P14324, P9WJN1, and Q16881
DOI: 10.7270/q22r3s3t
title: BindingDB Entry 50034191: A small molecule that preferentially binds the closed conformation of Hsp90.

description: Small molecule binding data for protein HSP90 and hnRNPA2/B1, Uniprot P08238
DOI: 10.7270/q23t9hjm
title: BindingDB Entry 50033340: Synthesis and structure-activity relationship of tricyclic carboxylic acids as novel anti-histamines.

description: Small molecule binding data for protein Histamine H1 receptor, Uniprot P35367
DOI: 10.7270/q25d8s36
title: BindingDB Entry 50032511: Stereoselective phosphorylation of cyclopropavir by pUL97 and competitive inhibition by maribavir.

description: Small molecule binding data for protein Phosphotransferase pUL97
DOI: 10.7270/q25h7gpr
title: BindingDB Entry 50034198: Identification of novel CYP2A6 inhibitors by virtual screening.

description: Small molecule binding data for protein Cytochrome P450 2A6, Uniprot P11509
DOI: 10.7270/q2668dcg
title: BindingDB Entry 50031570: 1,7-Disubstituted oxyindoles are potent and selective EP(3) receptor antagonists.

description: Small molecule binding data for protein Prostaglandin E2 receptor, Prostaglandin E2 receptor EP2 subtype (EP2), Prostaglandin E2 receptor EP4 subtype (EP4), Prostanoid FP receptor, and Prostanoid IP receptor, Uniprot P35408, P43088, P43115, P43116, and P43119
DOI: 10.7270/q27m088w
title: BindingDB Entry 50033339: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor.

description: Small molecule binding data for protein AKT/p21CIP1, ALK tyrosine kinase receptor, Activator of S phase kinase DBF4/Cell division cycle 7-related protein kinase, Aurora kinase B/Inner centromere protein, CDK2/CycE, CDK2/Cyclin A/Cyclin A1, Cyclin-Dependent Kinase 1 (CDK1), Cyclin-Dependent Kinase 4 (CDK4), Cyclin-Dependent Kinase 5 (CDK5), Dual specificity protein kinase TTK, Ephrin receptor, Fibroblast growth factor receptor 1, Focal adhesion kinase 1/vascular endothelial growth factor receptor 3, Glycogen synthase kinase-3, Hepatocyte growth factor receptor, High affinity immunoglobulin gamma Fc receptor I, Inhibitor of NF-kappa-B kinase (IKK), Insulin receptor, JAK2/TYK2, JAK3/JAK1, Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET, MAP kinase ERK2, MAP kinase signal-integrating kinase 2, MAP kinase-activated protein kinase 2, Maternal embryonic leucine zipper kinase (MELK), Mitogen-activated protein kinase 14, Mitotic checkpoint serine/threonine-protein kinase BUB1, Neurotrophic tyrosine kinase receptor, PKC alpha and beta-2, Pancreatic endoplasmic reticulum kinase (PERK), Proto-oncogene tyrosine-protein kinase ROS, Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1), SRC, Serine/threonine-protein kinase Aurora, Serine/threonine-protein kinase Chk1, Serine/threonine-protein kinase EEF2K, Serine/threonine-protein kinase MST4, Serine/threonine-protein kinase NEK6, Serine/threonine-protein kinase NIM1, Serine/threonine-protein kinase PAK 4, Serine/threonine-protein kinase PIM, Serine/threonine-protein kinase PLK1, Serine/threonine-protein kinase PLK2, Serine/threonine-protein kinase PLK3, Serine/threonine-protein kinase haspin, Serine/threonine-protein kinase tousled-like 2, Tyrosine kinase non-receptor protein 2, Tyrosine-protein kinase ABL1, Tyrosine-protein kinase BRK, Tyrosine-protein kinase JAK1, Tyrosine-protein kinase Kit (Kit), Tyrosine-protein kinase SYK, Tyrosine-protein kinase ZAP-70, Tyrosine-protein kinase receptor FLT3, Vascular endothelial growth factor receptor 2, and cAMP-dependent protein kinase (PKA), Uniprot O00311, O00418, O14757, O14920, O14965, O43683, O96013, P00519, P04629, P05771, P06213, P06239, P06493, P07948, P07949, P08581, P08922, P10721, P11309, P11362, P11802, P12314, P14635, P17612, P20248, P23458, P24385, P24864, P24941, P28482, P29317, P29597, P31749, P33981, P35916, P35968, P36888, P43403, P43405, P49137, P49841, P52333, P53350, P78396, Q00535, Q05397, Q07912, Q13882, Q14680, Q15078, Q15118, Q16539, Q86UE8, Q8IY84, Q8TF76, Q96GD4, Q9H4B4, Q9HBH9, Q9HC98, Q9NYY3, Q9NZJ5, Q9P1W9, Q9P289, Q9UBU7, and Q9UM73
DOI: 10.7270/q2959hs2
title: BindingDB Entry 50032510: In vitro antituberculosis activities of ACH-702, a novel isothiazoloquinolone, against quinolone-susceptible and quinolone-resistant isolates.

description: Small molecule binding data for protein DNA gyrase subunit A, Uniprot P9WG47
DOI: 10.7270/q29887fx
title: BindingDB Entry 50034197: Discovery of a novel series of melanin-concentrating hormone receptor 1 antagonists for the treatment of obesity.

description: Small molecule binding data for protein GPR24, Melanin-concentrating hormone receptor, and Melanin-concentrating hormone receptor 1, Uniprot Q99705
DOI: 10.7270/q29z952f
title: BindingDB Entry 50031569: Conformationally-restricted amino acid analogues bearing a distal sulfonic acid show selective inhibition of system x(c)(-) over the vesicular glutamate transporter.

description: Small molecule binding data for protein Cystine/glutamate transporter, Uniprot Q9UPY5
DOI: 10.7270/q2b858k9
title: BindingDB Entry 50034189: Ungeremine effectively targets mammalian as well as bacterial type I and type II topoisomerases.

description: Small molecule binding data for protein DNA topoisomerase I (Topo I) and Topoisomerase II alpha (HuTopoIIα), Uniprot P11387 and P11388
DOI: 10.7270/q2cc1112
title: BindingDB Entry 50033338: Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation.

description: Small molecule binding data for protein 3C-like proteinase (3CL-PRO), Uniprot P0C6X7
DOI: 10.7270/q2dz08jg
title: BindingDB Entry 50032508: Molecular and biochemical characterization of SHV-56, a novel inhibitor-resistant beta-lactamase from Klebsiella pneumoniae.

description: Small molecule binding data for protein Beta-lactamase SHV-11
DOI: 10.7270/q2f1905n
title: BindingDB Entry 50034196: Discovery and optimization of indole and 7-azaindoles as Rho kinase (ROCK) inhibitors (part-II).

description: Small molecule binding data for protein Rho-associated protein kinase, Uniprot O75116 and Q13464
DOI: 10.7270/q2fq9wrx
title: BindingDB Entry 50031568: Novel benzofuran-3-one indole inhibitors of PI3 kinase-alpha and the mammalian target of rapamycin: hit to lead studies.

description: Small molecule binding data for protein PI3-kinase subunit alpha, PI3-kinase subunit gamma, and Serine/threonine-protein kinase mTOR, Uniprot P42336, P42345, and P48736
DOI: 10.7270/q2h41rr0
title: BindingDB Entry 50033337: Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus.

description: Small molecule binding data for protein Matrix protein 2
DOI: 10.7270/q2hq404t
title: BindingDB Entry 50032516: Synthesis, characterization, oxidative degradation, antibacterial activity and acetylcholinesterase/butyrylcholinesterase inhibitory effects of some new phosphorus(V) hydrazides.

description: Small molecule binding data for protein Acetylcholinesterase and Cholinesterase, Uniprot P06276 and P22303
DOI: 10.7270/q2jh3m9c
title: BindingDB Entry 50031576: Conjugates of plumbagin and phenyl-2-amino-1-thioglucoside inhibit MshB, a deacetylase involved in the biosynthesis of mycothiol.

description: Small molecule binding data for protein LmbE-related protein, Uniprot P9WJN3
DOI: 10.7270/q2jq1186
title: BindingDB Entry 50032507: Characterization of the new metallo-beta-lactamase VIM-13 and its integron-borne gene from a Pseudomonas aeruginosa clinical isolate in Spain.

description: Small molecule binding data for protein Beta-lactamase VIM-1 and Class B carbapenemase VIM-13
DOI: 10.7270/q2js9qvt
title: BindingDB Entry 50034195: Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2.

description: Small molecule binding data for protein GALR1 and Galanin receptor 2, Uniprot O43603 and P47211
DOI: 10.7270/q2kh0ng6
title: BindingDB Entry 50031567: (1S)-1,5-anhydro-1-[5-(4-ethoxybenzyl)-2-methoxy-4-methylphenyl]-1-thio-D-glucitol (TS-071) is a potent, selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitor for type 2 diabetes treatment.

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/q2kw5gb1
title: BindingDB Entry 50033344: Synthesis and binding affinity of novel mono- and bivalent morphinan ligands for¿,µ, andd opioid receptors.

description: Small molecule binding data for protein Delta-type opioid receptor, Kappa-type opioid receptor, and Mu-type opioid receptor, Uniprot P35372, P41143, and P41145
DOI: 10.7270/q2ms3t3j
title: BindingDB Entry 50033336: Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E2 synthase-1 (mPGES-1).

description: Small molecule binding data for protein 5-lipoxygenase/FLAP and Prostaglandin E synthase, Uniprot O14684 and P09917
DOI: 10.7270/q2p84c13
title: BindingDB Entry 50031575: Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo[1,5-a][1,3,5]triazine derivatives as adenosine receptor antagonists: A preliminary inspection of ligand-receptor recognition process.

description: Small molecule binding data for protein Adenosine Receptors A2a (A2a), Adenosine receptor A1, Adenosine receptor A2b, and Adenosine receptor A3, Uniprot P0DMS8, P25099, P29275, and P30543
DOI: 10.7270/q2pg1s5s
title: BindingDB Entry 50034194: Spacer length effects on in vitro imaging and surface accessibility of fluorescent inhibitors of prostate specific membrane antigen.

description: Small molecule binding data for protein Glutamate carboxypeptidase II, Uniprot Q04609
DOI: 10.7270/q2q81d7c
title: BindingDB Entry 50031566: Structure-activity relationships in toll-like receptor-2 agonistic diacylthioglycerol lipopeptides.

description: Small molecule binding data for protein Toll-like receptor 2 (TLR2), Uniprot O60603
DOI: 10.7270/q2s75gkg
title: BindingDB Entry 50032514: Direct renin inhibitors as a new therapy for hypertension.

description: Small molecule binding data for protein Cathepsin D, Cathepsin E, Cytochrome P450 3A, Renin, and Voltage-gated potassium channel, Uniprot P00797, P06281, P07339, P08424, P08684, P14091, Q12809, and Q6DLW5
DOI: 10.7270/q2t72hqv
title: BindingDB Entry 50032503: 4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.

description: Small molecule binding data for protein AKT/p21CIP1, ALK tyrosine kinase receptor, CDK2/Cyclin A/Cyclin A1, CDK6/G1/S-specific cyclin D3, Cyclin-Dependent Kinase 1 (CDK1), Cyclin-Dependent Kinase 4 (CDK4), Cyclin-dependent kinase 4, Fibroblast growth factor receptor 4, Glycogen synthase kinase-3, Hepatocyte growth factor receptor, Lysyl-tRNA synthetase, MAP kinase ERK2, MAP kinase-activated protein kinase 2, MAP kinase-activated protein kinase 5, Platelet-derived growth factor receptor, Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1), and Tyrosine-protein kinase JAK1, Uniprot P06493, P08581, P11802, P14635, P16234, P20248, P22455, P23458, P24385, P24941, P28482, P30281, P31749, P49137, P49841, P78396, Q00534, Q15046, Q15118, Q8IW41, and Q9UM73
DOI: 10.7270/q2t72hvn
title: BindingDB Entry 50034193: III. Identification of novel CXCR3 chemokine receptor antagonists with a pyrazinyl-piperazinyl-piperidine scaffold.

description: Small molecule binding data for protein chemokine (C-X-C motif) receptor 3, Uniprot P49682
DOI: 10.7270/q2v988d6
title: BindingDB Entry 50033342: Novel potent and selectives ligands: evaluation of their agonist and antagonist properties.

description: Small molecule binding data for protein Sigma-1 receptor, Uniprot Q60492
DOI: 10.7270/q2x06796
title: BindingDB Entry 50032513: Synthesis, characterization and antiglaucoma activity of some novel pyrazole derivatives of 5-amino-1,3,4-thiadiazole-2-sulfonamide.

description: Small molecule binding data for protein Carbonic anhydrase and Carbonic anhydrase 2, Uniprot P00915 and P00918
DOI: 10.7270/q2xs5vjb
title: BindingDB Entry 50031573: Exploration of amino alcohol derivatives as novel, potent, and highly selective sphingosine-1-phosphate receptor subtype-1 agonists.

description: Small molecule binding data for protein Sphingosine 1-Phosphate Receptor 4, Sphingosine 1-Phosphate Receptor 5, Sphingosine 1-phosphate receptor, and Sphingosine 1-phosphate receptor 3, Uniprot O95977, P21453, Q99500, and Q9H228
DOI: 10.7270/q2z038kc
title: BindingDB Entry 50034192: Novel tricyclic inhibitors of IKK2: discovery and SAR leading to the identification of 2-methoxy-N-((6-(1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl)pyridin-2-yl)methyl)acetamide (BMS-066).

description: Small molecule binding data for protein Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, EPHB1, Ephrin type-A receptor 1 (EPHA1), Focal adhesion kinase 1/vascular endothelial growth factor receptor 3, Inhibitor of NF-kappa-B kinase (IKK), Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET, Tyrosine-protein kinase BRK, and Vascular endothelial growth factor receptor 2, Uniprot O14920, O15111, P05177, P07949, P08684, P10635, P11712, P21709, P33261, P35916, P35968, P54762, and Q13882
DOI: 10.7270/q20r9pnd
title: BindingDB Entry 50032520: Synthesis, antioxidant activities and urease inhibition of some new 1,2,4-triazole and 1,3,4-thiadiazole derivatives.

description: Small molecule binding data for protein Urease, Uniprot P07374
DOI: 10.7270/q20r9ps6
title: BindingDB Entry 50034207: (2-Benzyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-yl)-acetic acid: an aldose reductase inhibitor and antioxidant of zwitterionic nature.

description: Small molecule binding data for protein Aldose reductase (AR), Uniprot P15121
DOI: 10.7270/q21j99xp
title: BindingDB Entry 50031582: Synthesis and SAR of novel 4-morpholinopyrrolopyrimidine derivatives as potent phosphatidylinositol 3-kinase inhibitors.

description: Small molecule binding data for protein PI3-kinase subunit alpha and Serine/threonine-protein kinase mTOR, Uniprot P42336 and P42345
DOI: 10.7270/q21r6qxk
title: BindingDB Entry 50034199: Structure-based design of isoindoline-1,3-diones and 2,3-dihydrophthalazine-1,4-diones as novel B-Raf inhibitors.

description: Small molecule binding data for protein RAF serine/threonine protein kinase, Uniprot P15056
DOI: 10.7270/q22v2gds
title: BindingDB Entry 50033348: Discovery of piperidinyl aminopyrimidine derivatives as IKK-2 inhibitors.

description: Small molecule binding data for protein Inhibitor of NF-kappa-B kinase (IKK), MAP kinase p38, Mitogen-activated protein kinase 10, Mitogen-activated protein kinase 14, Mitogen-activated protein kinase 9, and c-Jun N-terminal kinase, JNK, Uniprot O14920, O15111, P45983, P45984, P53779, Q15759, and Q16539
DOI: 10.7270/q24j0fb7
title: BindingDB Entry 50032519: Exploring new inhibitors of Plasmodium falciparum purine nucleoside phosphorylase.

description: Small molecule binding data for protein Purine Nucleoside Phosphorylase (PNP), Purine nucleoside phosphorylase, and Uridine phosphorylase (UPase), Uniprot P00491 and Q16831
DOI: 10.7270/q25b02mh
title: BindingDB Entry 50031580: Rational design of a pirinixic acid derivative that acts as subtype-selective PPARgamma modulator.

description: Small molecule binding data for protein Peroxisome proliferator-activated receptor and Peroxisome proliferator-activated receptor alpha (PPAR alpha), Uniprot P37231 and Q07869
DOI: 10.7270/q26m374h
title: BindingDB Entry 50033347: SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration.

description: Small molecule binding data for protein Ribosomal protein S6 kinase alpha 3, Uniprot P51812
DOI: 10.7270/q27944x5
title: BindingDB Entry 50032528: BACE1 inhibitory activities of enantiomerically pure, variously substituted N-(3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl) arylsulfonamides.

description: Small molecule binding data for protein Beta-secretase 1, Uniprot P56817
DOI: 10.7270/q2862gpp
title: BindingDB Entry 50032518: Homology modeling and molecular dynamics of CYP1A1 and CYP2B1 to explore the metabolism of aryl derivatives by docking and experimental assays.

description: Small molecule binding data for protein Cytochrome P450 1A1 and Cytochrome P450 2B1, Uniprot P00176 and P04798
DOI: 10.7270/q289168n
title: BindingDB Entry 50034205: Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors.

description: Small molecule binding data for protein Tyrosine-protein kinase ABL1, Uniprot P00519
DOI: 10.7270/q29023zz
title: BindingDB Entry 50031579: B-Raf kinase inhibitors: hit enrichment through scaffold hopping.

description: Small molecule binding data for protein AKT/p21CIP1, Cyclin-dependent kinase 4, Inhibitor of NF-kappa-B kinase (IKK), PI3-kinase subunit alpha, Protein kinase C theta type, Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1), RAF serine/threonine protein kinase, SRC, Serine/threonine-protein kinase mTOR, Tyrosine-protein kinase BTK, Tyrosine-protein kinase ITK/TSK, and VEGF-receptor 2 and tyrosine-protein kinase SRC, Uniprot O14920, P06239, P07948, P11802, P12931, P15056, P31749, P42336, P42345, Q04759, Q06187, Q08881, and Q15118
DOI: 10.7270/q2bc3zvf
title: BindingDB Entry 50033346: Cyclic lactam hybrida-MSH/Agouti-related protein (AGRP) analogues with nanomolar range binding affinities at the human melanocortin receptors.

description: Small molecule binding data for protein Melanocortin receptor 3 (MC3R), Melanocortin receptor 4, Melanocortin receptor 5 (MC5R), and Melanocyte-stimulating hormone receptor, Uniprot P32245, P33032, P41968, and Q01726
DOI: 10.7270/q2cz37cn
title: BindingDB Entry 50032517: Synthesis and evaluation of novel stearoyl-CoA desaturase 1 inhibitors: 1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pyridazin-3-yl}-3,4-dihydrospiro[chromene-2,4'-piperidine] analogs.

description: Small molecule binding data for protein Acyl-CoA desaturase 1, Cytochrome P450 1A, Cytochrome P450 2C19, Cytochrome P450 2C9, Cytochrome P450 2D6 (2D6), Cytochrome P450 3A, and Stearoyl-CoA desaturase 1, Uniprot O00767, P05177, P08684, P10635, P11712, P13516, and P33261