Ligand profile

NFU

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

Bound to: VK055_4456 — hydrogenase 4, large subunit

Via homolog PDB 6cfw UniProt Q8U0Z6 Formula C₃HFeN₂NiO
Mol. weight 195.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NFU
PDB
6cfw
UniProt (similar protein)
Q8U0Z6
Target protein
VK055_4456

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 195.59 Da
LogP (Crippen) -0.25
H-bond donors 0
H-bond acceptors 3
TPSA 64.65 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.00
Formula C₃HFeN₂NiO

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 64.7
  • −1 ≤ LogP ≤ 5 -0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 195.6
  • LogP ≤ 5 -0.25
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(=O)[Fe](C#N)(C#N)[Ni]
InChI 
InChI=1S/2CN.CHO.Fe.Ni/c3*1-2;;/h;;1H;;
InChIKey 
QCZROEOIPZWDEO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00346' 'PF00374

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_4456.

PDB 28

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)