Binder profile

FOR

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

Bound to: PA0159 — transcriptional regulator

Via homolog PDB 6g1d UniProt Q8NP91 CH2O
Mol. weight 30.03 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FOR
PDB
6g1d
UniProt (similar protein)
Q8NP91
Target protein
PA0159

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 30.03 Da
LogP (Crippen) -0.18
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 2
Fraction sp³ C 0.00
Formula CH2O

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 30.0
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=O
InChI 
InChI=1S/CH2O/c1-2/h1H2
InChIKey 
WSFSSNUMVMOOMR-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF03466

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA0159.

PDB 5

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)