Binder profile

ZINC102190506

Virtual-screening candidate from ZINC.

Bound to: PA3676 — resistance-nodulation-cell division (RND) efflux transporter

Via homolog UniProt P31224 C21H42NO8P
Tanimoto 1.00
Mol. weight 467.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102190506
UniProt (similar protein)
P31224
Tanimoto
1.000
Target protein
PA3676

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.54 Da
LogP (Crippen) 4.25
H-bond donors 2
H-bond acceptors 8
TPSA 134.38 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 0.90
Formula C21H42NO8P

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 467.5
  • LogP ≤ 5 4.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 134.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC
InChI 
InChI=1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKey 
UNACBKDVIYEXSL-LJQANCHMSA-N

Provenance

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

Method
LigQ nearest_k
Query
PTY
Homolog
P31224

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3676.

PDB 33

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

Ligand PDB entry

ChEMBL 53

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)