REPOSITORY ABOUT GUIDELINES CITING BLOG

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]

ID Name logK Details
1 2-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)- 0.21 View
2 glibenclamide 0.68 View
3 Sumatriptan i -0.81 View
4 Acetamide, N-(4-hydroxyphenyl)- i -0.05 View
5 Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)- 0.49 View
6 Pindolol -0.13 View
7 (2S)-1-(isopropylamino)-3-{2-[(1E)-prop-1-en-1-yl]phenoxy}propan-2-ol i 0.04 View
8 Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)- -0.23 View
9 Triflupromazine 1.05 View
10 Cephalexin -1.11 View
11 4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo- i -1.07 View
12 5-Fluorocytosine -1.11 View
13 (2S)-2-(3-benzoylphenyl)propanoic acid 0.03 View
14 Naproxen 0.25 View
15 clotrimazole 1.34 View
16 (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol -0.33 View
17 novobiocin 0.35 View
18 Thymidine, 3'-azido-3'-deoxy- -1.02 View
19 Furo[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)- -0.49 View
20 Labetalol 0.14 View
21 Metoprolol -0.29 View
22 Acebutolol -0.21 View
23 Sotalol -0.44 View
24 Clonidine -0.13 View
25 Nadolol -0.4 View
26 Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)- -0.4 View
27 (9beta,11alpha,13alpha,14beta,17alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione -0.4 View
28 (8alpha,9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol 0.68 View
29 4-butyl-1,2-diphenylpyrazolidine-3,5-dione 0.19 View
30 5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl- 0.61 View
31 Benzoic acid, 2-(acetyloxy)- -1.39 View
32 2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine i -0.75 View
33 4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo- i -0.44 View
34 Benzeneacetonitrile, .alpha.-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-.alpha.-(1-methylethyl)- 0.52 View
35 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl- 0.47 View
36 Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)- -0.13 View
37 2H-Benzimidazol-2-one, 1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro- 0.43 View
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 -1.33 View
39 Acetamide, 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]- -0.46 View
40 2,4-Imidazolidinedione, 5,5-diphenyl- 0 View
41 Androst-4-en-3-one, 17-hydroxy-, (17.beta.)- 0.74 View
42 promazine 0.92 View
43 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide -0.42 View
44 N-{4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl}-D-glutamic acid -0.77 View
45 2-(diethylamino)ethyl 4-aminobenzoate -0.19 View
46 Benzoic acid, 2-hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]- 0.56 View
47 2-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)- -0.08 View
48 Terazosin -0.16 View
49 Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, ethyl ester 0.27 View
50 N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide i -0.56 View
51 Ketoconazole 0.84 View
52 Ranitidine -0.1 View
53 salicylic acid -0.66 View
54 Norfloxacin 0.14 View
55 Card-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.)- 0.13 View
56 L-Tryptophan -0.78 View
57 2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]- -0.26 View
58 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)- -0.04 View
59 7H-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- 0.14 View
60 (6beta,9beta,11alpha,13alpha,14beta,17alpha)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione -0.22 View
61 Lamotrigine -0.13 View
62 4-(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-one 1.04 View
63 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-, (2S,5R,6R)- -0.69 View
64 Acrivastine -0.02 View
65 Terbinafine 1.17 View
66 Benzenesulfonamide, 4-chloro-N-[(propylamino)carbonyl]- -0.44 View
67 2-(dimethylamino)ethyl 4-(butylamino)benzoate 0.32 View
68 Ondansetron 0.37 View
69 Benzenesulfonamide, N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl- -0.42 View
70 Prazosin 0.06 View
71 Amoxicillin -1.21 View
72 Bumetanide -0.03 View
73 Atenolol -0.48 View
74 5H-dibenzo[b,f]azepine-5-carboxamide -0.1 View
75 5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,N-dimethyl- 0.75 View
76 10H-Phenothiazine-10-propanamine, 2-chloro-N,N-dimethyl- 1.1 View
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 -0.34 View
78 Propranolol 0.28 View
79 Cinchonan-9-ol, 6'-methoxy-, (9S)- 0.44 View
80 (13alpha)-pregn-4-ene-3,20-dione 0.59 View
81 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione -0.92 View
82 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl- -0.69 View
83 oxprenolol i -0.22 View
84 Cefuroxime axetil i -0.15 View
85 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)- 0.14 View

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. http://dx.doi.org/10.1021/jm010960b