Ligand profile

N2H

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

Bound to: VK055_1874 — carbon-nitrogen hydrolase family protein

Via homolog PDB 5h8i UniProt G7ITU5 Formula C₅H₁₄N₂O₂
Mol. weight 134.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
N2H
PDB
5h8i
UniProt (similar protein)
G7ITU5
Target protein
VK055_1874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 134.18 Da
LogP (Crippen) -1.42
H-bond donors 4
H-bond acceptors 4
TPSA 78.51 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₅H₁₄N₂O₂

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.

  • TPSA ≤ 90 Ų 78.5
  • −1 ≤ LogP ≤ 5 -1.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 134.2
  • LogP ≤ 5 -1.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCNC(O)O)CN
InChI 
InChI=1S/C5H14N2O2/c6-3-1-2-4-7-5(8)9/h5,7-9H,1-4,6H2
InChIKey 
JXQFUOSMIWOVKO-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
PF00795

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_1874.

PDB 7

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 25

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

Compound Similarity (Tanimoto)