Binder profile

ZINC17193969

Virtual-screening candidate from ZINC.

Bound to: PA3866 — pyocin protein

Via homolog UniProt P18000 C10H12N8O3
Tanimoto 0.68
Mol. weight 292.26 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17193969
UniProt (similar protein)
P18000
Tanimoto
0.677
Target protein
PA3866

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.26 Da
LogP (Crippen) -0.34
H-bond donors 3
H-bond acceptors 8
TPSA 167.81 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.50
Formula C10H12N8O3

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.3
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 167.8
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChI 
InChI=1S/C10H12N8O3/c11-10-14-8-7(9(20)15-10)13-3-18(8)6-1-4(16-17-12)5(2-19)21-6/h3-6,19H,1-2H2,(H3,11,14,15,20)/t4-,5+,6+/m0/s1
InChIKey 
HETOJIJPBJGZFJ-KVQBGUIXSA-N

Provenance

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

Method
LigQ nearest_k
Query
3PD
Homolog
P18000

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3866.

PDB 2

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)