Ligand profile

0XS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03557 — DNA ligase

Via homolog PDB 4glx UniProt P15042 Formula C₁₀H₆BrF₃N₄O
Mol. weight 335.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0XS
PDB
4glx
UniProt (similar protein)
P15042
Target protein
KP13_03557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.08 Da
LogP (Crippen) 2.09
H-bond donors 2
H-bond acceptors 4
TPSA 94.89 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.10
Formula C₁₀H₆BrF₃N₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 94.9
  • −1 ≤ LogP ≤ 5 2.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 335.1
  • LogP ≤ 5 2.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 94.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c2cc(c(nc2nc(c1C(=O)N)N)C(F)(F)F)Br
InChI 
InChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)
InChIKey 
CENBBVPSOFGGNG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF01653

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03557.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)