Binder profile

ZINC88466058

Virtual-screening candidate from ZINC.

Bound to: PA3866 — pyocin protein

Via homolog UniProt P18000 C18H19N5O6
Tanimoto 0.71
Mol. weight 401.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC88466058
UniProt (similar protein)
P18000
Tanimoto
0.708
Target protein
PA3866

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.38 Da
LogP (Crippen) -0.03
H-bond donors 3
H-bond acceptors 10
TPSA 154.58 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.33
Formula C18H19N5O6

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 401.4
  • LogP ≤ 5 -0.03
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 154.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)COc3ccccc3)[C@@H](CO)O2)c(=O)[nH]1
InChI 
InChI=1S/C18H19N5O6/c19-18-21-16-15(17(26)22-18)20-9-23(16)13-6-11(12(7-24)28-13)29-14(25)8-27-10-4-2-1-3-5-10/h1-5,9,11-13,24H,6-8H2,(H3,19,21,22,26)/t11-,12+,13+/m0/s1
InChIKey 
QMGATZWZXJHWMS-YNEHKIRRSA-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)