Binder profile

OLA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA3876 — nitrite extrusion protein 2

Via homolog PDB 4u4t UniProt P10903 C18H34O2
Mol. weight 282.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OLA
PDB
4u4t
UniProt (similar protein)
P10903
Target protein
PA3876

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.47 Da
LogP (Crippen) 6.11
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.83
Formula C18H34O2

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 1 violation
  • MW ≤ 500 Da 282.5
  • LogP ≤ 5 6.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC\C=C/CCCCCCCC(=O)O
InChI 
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKey 
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF07690

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 1

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)