Ligand profile

1FL

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

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog PDB 5g48 UniProt O25242 Formula C₁₃H₈F₂O₃
Mol. weight 250.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1FL
PDB
5g48
UniProt (similar protein)
O25242
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.20 Da
LogP (Crippen) 3.04
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₃H₈F₂O₃

Drug-likeness

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

Permeability proxy High

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 57.5
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.2
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
InChI 
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
InChIKey 
HUPFGZXOMWLGNK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02767' 'PF02768

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00010.

PDB 18

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

Ligand PDB entry

ChEMBL 5

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)