Binder profile

ZINC4411072

Virtual-screening candidate from ZINC.

Bound to: PA3876 — nitrite extrusion protein 2

Via homolog UniProt P10903 C21H40O5
Tanimoto 0.83
Mol. weight 372.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4411072
UniProt (similar protein)
P10903
Tanimoto
0.829
Target protein
PA3876

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.55 Da
LogP (Crippen) 3.89
H-bond donors 3
H-bond acceptors 5
TPSA 86.99 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.86
Formula C21H40O5

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 372.5
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC[C@H](O)CC=CCCCCCCCC(=O)OC[C@@H](O)CO
InChI 
InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/t19-,20-/m0/s1
InChIKey 
HDIFHQMREAYYJW-PMACEKPBSA-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)