Binder profile

ZINC36294287

Virtual-screening candidate from ZINC.

Bound to: PA1201 — transcriptional regulator

Via homolog UniProt P94678 C13H12O3S
Tanimoto 0.61
Mol. weight 248.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36294287
UniProt (similar protein)
P94678
Tanimoto
0.607
Target protein
PA1201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.30 Da
LogP (Crippen) 2.91
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.08
Formula C13H12O3S

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 248.3
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(-c2ccc(S(=O)(=O)O)cc2)c1
InChI 
InChI=1S/C13H12O3S/c1-10-3-2-4-12(9-10)11-5-7-13(8-6-11)17(14,15)16/h2-9H,1H3,(H,14,15,16)
InChIKey 
ADAKMYBJTQFVMB-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
TSU
Homolog
P94678

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1201.

PDB 6

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)