Ligand profile

ZINC1720422

Virtual-screening candidate from ZINC.

Bound to: VK055_3151 — 5-methyltetrahydropteroyltriglutamate-- homocysteine S-methyltransferase

Via homolog UniProt P82610 Formula C₁₆H₁₇N₇O₂
Tanimoto 0.65
Mol. weight 339.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1720422
UniProt (similar protein)
P82610
Tanimoto
0.651
Target protein
VK055_3151

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.36 Da
LogP (Crippen) 1.01
H-bond donors 2
H-bond acceptors 9
TPSA 133.14 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.19
Formula C₁₆H₁₇N₇O₂

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 133.1
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.4
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 133.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChI 
InChI=1S/C16H17N7O2/c1-23(11-5-3-9(4-6-11)15(24)25-2)8-10-7-19-14-12(20-10)13(17)21-16(18)22-14/h3-7H,8H2,1-2H3,(H4,17,18,19,21,22)
InChIKey 
FBFNJDZYIIOJMK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
MTX
Homolog
P82610

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_3151.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)