Target | Small molecule | Num. H-bonds | Amino acid residue | Binding Energy (kcal/mol) |
---|---|---|---|---|
TP53 | Quercetin | 2 | LEU’145 | −7.5 |
Isorhamnetin | 4 | LEU’145/GLU’221/ASP’228 | −7.5 | |
Kaempferol | 3 | LEU’145/GLU’221/PRO’152 | −7.4 | |
J-518147 (positive controls) | 1 | LEU’145 | −5.9 | |
TGFB1 | Quercetin | 3 | TYR’39/ALA’41/ASN’103 | −6.4 |
Isorhamnetin | 1 | CYS’78 | −6.2 | |
Beta-sitosterol | NA | NA | −6.4 | |
Kaempferol | 3 | CYS’44/ILE’105/ASN’103 | −6.3 | |
Disitertide (positive controls) | 3 | CYS’44/GLN’19/TYR’21 | −4.9 | |
CHRNA7 | Quercetin | 1 | ASN’15 | −6.8 |
Isorhamnetin | 3 | TYR’62/PHE’2/ARG’4 | −6.8 | |
Kaempferol | 2 | ASN’15/TYR’62 | −7.2 | |
GTS21 (positive controls) | 1 | ASN’15 | −6.8 | |
SYK | Quercetin | 6 | GLU’452/ALA’451/SER’511/ASP’512 | −8.1 |
GSK143 (positive controls) | 5 | GLU’452/ALA’451/SER’511 | − 8.0 | |
TLR4 | Quercetin | 4 | ARG’274/ILE’299/ASP’270/CYS’301 | −7.2 |
Isorhamnetin | 2 | CYS’301/ARG’274 | −7.7 | |
Beta-sitosterol | 1 | ASP’247 | −8.1 | |
Kaempferol | 2 | ASP’247/ARG’274 | −7.0 | |
Stepharine (positive controls) | 3 | CYS’264/SER’298/LYS’294 | −2.7 | |
NOS2 | Quercetin | 1 | MET’355 | −7.9 |
Isorhamnetin | NA | NA | −8.1 | |
Beta-sitosterol | NA | NA | −9.0 | |
Kaempferol | 1 | GLU’377 | −8.8 | |
S-ethylisothiourea (positive controls) | 2 | TYR’373/TYR’374 | −3.8 | |
MMP9 | Quercetin | 3 | ALA’189/GLU’227 | −11.3 |
Isorhamnetin | 3 | ALA’189/TYR’248/LEU’188 | −10.1 | |
Beta-sitosterol | NA | NA | −8.4 | |
Kaempferol | 3 | ALA’189/LEU’188 | −10.1 | |
N73 (positive controls) | 1 | ALA’189 | −8.4 |