sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Aldo-keto reductase family 1 member C3
ID:	AK1C3_HUMAN
AC:	P42330
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

---

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

---

Ligand binding site composition:

B-Factor:	30.426
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
1.127	833.625

% Hydrophobic	% Polar
67.61	32.39
According to VolSite

HET Code:	BT9
Formula:	C14H9F3NO2
Molecular weight:	280.222 g/mol
DrugBank ID:	-
Buried Surface Area:	67.62 %
Polar Surface area:	52.16 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

---

Mass center Coordinates

X	Y	Z
-16.641	43.39	-17.0021

• 2D View
• 3D View