Compounds TLR4 (3FXI) DS MM-GBSA NHA LE Methylcyclohexane −5.225 −25.2088 7 3.60 Phenol −6.387 −32.1845 7 4.59 Sulcatone −5.227 −37.5653 9 4.17 Butanoic acid, 2,3-dimethyl-, ethyl ester −4.588 −32.241 10 3.22 1,2-Cyclohexanedione −6.231 −26.8612 8 3.36 4-Methyl-1,5-heptadiene −2.573 −35.6785 8 4.45 Catechol −6.224 −35.1395 8 4.39 Coumaran −6.217 −31.1228 9 3.46 Hydroquinone −5.879 −32.0765 8 4.01 p-Vinylguaiacol −6.497 −41.7567 11 3.79 Gamma-pyronene −5.859 −28.5764 10 2.86 4-Ethylresorcinol −7.636 −30.7191 10 3.07 2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine −7.775 −47.2615 18 2.63 Ethanone, 1-(3,4-dimethoxyphenyl)- −7.127 −35.528 13 2.73 Spathulenol — — — — Caryophyllene oxide — — — — Cyclopentanecarboxaldehyde, 2-methyl-3-methylene- −6.018 −29.885 9 3.32 Epiglobulol — — — — 4(1H)-pyrimidinone, 6-hydroxy- −5.805 −25.5615 8 3.19 Cyclododecanone, 2-methylene- — — — — 2,3-Dehydro-4-oxo-7,8-dihydro-.beta.-ionone −6.232 −10.5536 15 0.70 Diepicedrene-1-oxide — — — — Coniferol −7.058 −52.0494 13 4.003 Methyl 6,9,12-hexadecatrienoate −2.949 −48.4222 19 2.55 Phytol −3.527 −48.9579 21 2.33 1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, [S-(E,Z,E,E)]- — — — — (Z,E)-Farnesol −3.612 −49.9903 16 3.12 Geranyl acetate −6.867 −47.3758 24 1.97 Farnesol, acetate −4.062 −56.2792 24 2.34 3-Furaldehyde −5.191 −27.4652 7 3.92 trans-13-Docosenamide −5.443 −52.2716 24 2.18 Squalene −6.729 −40.8575 30 1.36 Chola-5,22-dien-3-ol, (3.beta.,22Z)- — — — — Curan-17-oic acid, 2,16-didehydro-20-hydroxy-19-oxo-, methyl ester — — — — Geranylgeraniol −3.692 −42.9074 21 2.04 2-Hydrazino-8-hydroxy-4-phenylquinoline −5.647 0.186151 19 −0.009 Cycloartenol — — — — Ursa-9(11),12-dien-3-ol — — — — Urs-12-ene — — — — Stigmast-4-en-3-one — — — — Ursa-9(11),12-dien-3-one — — — — C(14a)-homo-27-nor-14-beta-gammaceran-3-alpha-ol — — — — Friedelin — — — — Longipinane, (E)- — — — — Lanosterol — — — — Aspirin −6.329 −35.694 13 2.75
