Ligand profile

CMO

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

Bound to: VK055_4398 — sulfite reductase (NADPH) hemoprotein, beta-component

Via homolog PDB 5gep UniProt P17846 Formula CO
Mol. weight 28.01 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CMO
PDB
5gep
UniProt (similar protein)
P17846
Target protein
VK055_4398

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 28.01 Da
LogP (Crippen) -0.04
H-bond donors 0
H-bond acceptors 0
TPSA 19.90 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 2
Fraction sp³ C 0.00
Formula CO

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.

  • TPSA ≤ 90 Ų 19.9
  • −1 ≤ LogP ≤ 5 -0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 28.0
  • LogP ≤ 5 -0.04
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 19.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[C-]#[O+]
InChI 
InChI=1S/CO/c1-2
InChIKey 
UGFAIRIUMAVXCW-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF01077

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4398.

PDB 4

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)