Binder profile

ZINC100503477

Virtual-screening candidate from ZINC.

Bound to: PA3876 — nitrite extrusion protein 2

Via homolog UniProt P10903 C14H28O4
Tanimoto 0.82
Mol. weight 260.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100503477
UniProt (similar protein)
P10903
Tanimoto
0.824
Target protein
PA3876

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.37 Da
LogP (Crippen) 2.41
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.93
Formula C14H28O4

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 260.4
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCC(=O)OC[C@H](O)CO
InChI 
InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h13,15-16H,2-12H2,1H3/t13-/m1/s1
InChIKey 
INEPAWKRVXYLTC-CYBMUJFWSA-N

Provenance

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

Method
LigQ nearest_k
Query
OLC
Homolog
P10903

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3876.

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)