10967/227 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for human serum albumin binding. Q13-59-0008. Molcode Ltd., 2009.

85 compounds | Property logK: HPLC chromatographic retention index on immobilized albumin [mM]

IDNamelogKDetails
12-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-0.21View
2glibenclamide0.68View
3Sumatriptan i-0.81View
4Acetamide, N-(4-hydroxyphenyl)- i-0.05View
5Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-0.49View
6Pindolol-0.13View
7(2S)-1-(isopropylamino)-3-{2-[(1E)-prop-1-en-1-yl]phenoxy}propan-2-ol i0.04View
8Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)--0.23View
9Triflupromazine1.05View
10Cephalexin-1.11View
114H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo- i-1.07View
125-Fluorocytosine-1.11View
13(2S)-2-(3-benzoylphenyl)propanoic acid0.03View
14Naproxen0.25View
15clotrimazole1.34View
16(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol-0.33View
17novobiocin0.35View
18Thymidine, 3'-azido-3'-deoxy--1.02View
19Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[4,6-O-(1R)-ethylidene-.beta.-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)--0.49View
20Labetalol0.14View
21Metoprolol-0.29View
22Acebutolol-0.21View
23Sotalol-0.44View
24Clonidine-0.13View
25Nadolol-0.4View
26Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)--0.4View
27(9beta,11alpha,13alpha,14beta,17alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione-0.4View
28(8alpha,9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol0.68View
294-butyl-1,2-diphenylpyrazolidine-3,5-dione0.19View
305H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-0.61View
31Benzoic acid, 2-(acetyloxy)--1.39View
322-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine i-0.75View
334(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo- i-0.44View
34Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)-0.52View
351H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-0.47View
36Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)--0.13View
372H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-0.43View
38(6R,7R)-3-{[(aminocarbonyl)oxy]methyl}-7-({(2E)-2-furan-2-yl-2-[(methyloxy)imino]acetyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid-1.33View
39Acetamide, 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]--0.46View
402,4-Imidazolidinedione, 5,5-diphenyl-0View
41Androst-4-en-3-one, 17-hydroxy-, (17.beta.)-0.74View
42promazine0.92View
436-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide-0.42View
44N-{4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl}-D-glutamic acid-0.77View
452-(diethylamino)ethyl 4-aminobenzoate-0.19View
46Benzoic acid, 2-hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]-0.56View
472-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)--0.08View
48Terazosin-0.16View
49Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, ethyl ester0.27View
50N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide i-0.56View
51Ketoconazole0.84View
52Ranitidine-0.1View
53salicylic acid-0.66View
54Norfloxacin0.14View
55Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-0.13View
56L-Tryptophan-0.78View
572,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]--0.26View
582H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)--0.04View
597H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-0.14View
60(6beta,9beta,11alpha,13alpha,14beta,17alpha)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione-0.22View
61Lamotrigine-0.13View
624-(4-{4-[4-({[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}oxy)phenyl]piperazin-1-yl}phenyl)-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one1.04View
634-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-, (2S,5R,6R)--0.69View
64Acrivastine-0.02View
65Terbinafine1.17View
66Benzenesulfonamide, 4-chloro-N-[(propylamino)carbonyl]--0.44View
672-(dimethylamino)ethyl 4-(butylamino)benzoate0.32View
68Ondansetron0.37View
69Benzenesulfonamide, N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl--0.42View
70Prazosin0.06View
71Amoxicillin-1.21View
72Bumetanide-0.03View
73Atenolol-0.48View
745H-dibenzo[b,f]azepine-5-carboxamide-0.1View
755H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl-0.75View
7610H-Phenothiazine-10-propanamine, 2-chloro-N,N-dimethyl-1.1View
77(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate-0.34View
78Propranolol0.28View
79Cinchonan-9-ol, 6'-methoxy-, (9S)-0.44View
80(13alpha)-pregn-4-ene-3,20-dione0.59View
811,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione-0.92View
823H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl--0.69View
83oxprenolol i-0.22View
84Cefuroxime axetil i-0.15View
853-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-0.14View

Bibliography

  1. Colmenarejo, G.; Alvarez-Pedraglio, A.; Lavandera, J.-L. Cheminformatic Models To Predict Binding Affinities to Human Serum Albumin. Journal of Medicinal Chemistry 2001, 44, 4370–4378. https://doi.org/10.1021/jm010960b