Binder profile

ZINC85793

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt C0L093 C14H15N5O2S
Tanimoto 0.69
Mol. weight 317.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85793
UniProt (similar protein)
C0L093
Tanimoto
0.686
Target protein
PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.37 Da
LogP (Crippen) 1.85
H-bond donors 1
H-bond acceptors 6
TPSA 89.25 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.21
Formula C14H15N5O2S

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 317.4
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 89.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3C)nc2n1
InChI 
InChI=1S/C14H15N5O2S/c1-9-6-4-5-7-12(9)18-22(20,21)14-16-13-15-10(2)8-11(3)19(13)17-14/h4-8,18H,1-3H3
InChIKey 
ROVODHHIVMJHCE-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
CHEMBL2269024
Homolog
C0L093

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3506.

PDB 14

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

Ligand PDB entry

ChEMBL 38

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)