Ligand profile

ZINC34752870

Virtual-screening candidate from ZINC.

Bound to: VK055_3191 — undecaprenyl-phosphate alpha-N-acetylglucosaminyl 1-phosphatetransferase

Via homolog UniProt P0C1R8 Formula C₁₀H₁₅N₃O₅
Tanimoto 0.50
Mol. weight 257.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34752870
UniProt (similar protein)
P0C1R8
Tanimoto
0.500
Target protein
VK055_3191

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.25 Da
LogP (Crippen) -2.23
H-bond donors 3
H-bond acceptors 7
TPSA 119.57 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.60
Formula C₁₀H₁₅N₃O₅

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 119.6
  • −1 ≤ LogP ≤ 5 -2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.2
  • LogP ≤ 5 -2.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 119.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@H]1[C@H](O)[C@@H](CN)O[C@H]1n1ccc(=O)[nH]c1=O
InChI 
InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-11)18-9(8)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4,11H2,1H3,(H,12,14,16)/t5-,7-,8-,9-/m1/s1
InChIKey 
AKIJBHYLTMJYGW-ZOQUXTDFSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5279603
Homolog
P0C1R8

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_3191.

ChEMBL 26

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

Compound Potency (pchembl)