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:	Tyrosine-protein kinase ABL1
ID:	ABL1_HUMAN
AC:	P00519
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

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Chains:

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

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Ligand binding site composition:

B-Factor:	21.373
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
0.865	739.125

% Hydrophobic	% Polar
43.38	56.62
According to VolSite

HET Code:	627
Formula:	C26H31N6O3
Molecular weight:	475.563 g/mol
DrugBank ID:	DB11778
Buried Surface Area:	52.86 %
Polar Surface area:	95 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
-42.4158	-50.6965	-10.8478

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