Binder profile

ZINC13352595

Virtual-screening candidate from ZINC.

Bound to: PA1904 — trans-2,3-dihydro-3-hydroxyanthranilate isomerase

Via homolog UniProt Q51792 C8H6F3NO3
Tanimoto 0.52
Mol. weight 221.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13352595
UniProt (similar protein)
Q51792
Tanimoto
0.515
Target protein
PA1904

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.13 Da
LogP (Crippen) 1.87
H-bond donors 2
H-bond acceptors 3
TPSA 72.55 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.12
Formula C8H6F3NO3

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.1
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(OC(F)(F)F)cccc1C(=O)O
InChI 
InChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey 
BQPQFVVEWXYRMH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
3HA
Homolog
Q51792

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1904.

PDB 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)