Title:Binding affinity of p-PD-based schiff-bases towards human serum albumin; in-vitro and in-silico assessment
DOI:10.1016/j.molstruc.2022.132399
ligand name:L2
ligand smiles:OC1=CC=C(Br)C=C1\C=N\C1=CC=C(C=C1)\N=C\C1=CC(Br)=CC=C1O
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:subdomain IIIB d

#Binding and thermodynamic parameters#
parameter;295;
pH;
T;
KSV;2.80*10^4;
kq;2.80*10^12;
n;1.13;
K;
Ka;
Kb;6.36*10^8;
ΔH;
ΔS;
ΔG;
Kd;


#ITC#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Cp;
Kd;


#UV-vis absorption spectroscopy#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
kq;
ΔH;
ΔS;
ΔG;
Kd;


#other_method#method;
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#Kinetic Parameters Describing Michaelis–Menten Constant#
HSA/Ligand;RA (%);Vmax;Km;kcat;kcat/Km;



#FRET from Steady State Measurements#
parameter;
T;
J;
E;
R0;
r;
EFRET;
F0;
F;


#Changes in the ASA(Å2) Values of the Interacting Residues of HSA and ligand Complex
residues;ASA(Å2) of HSA;ASA(Å2)of com;ΔASA(Å2)





