Ligand profile

ZINC5551931

Virtual-screening candidate from ZINC.

Bound to: VK055_0016 — cytosine-specific methyltransferase

Via homolog UniProt P05102 Formula C₉H₁₄N₄O₃
Tanimoto 0.79
Mol. weight 226.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5551931
UniProt (similar protein)
P05102
Tanimoto
0.791
Target protein
VK055_0016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.24 Da
LogP (Crippen) -1.57
H-bond donors 3
H-bond acceptors 7
TPSA 116.39 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.56
Formula C₉H₁₄N₄O₃

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 116.4
  • −1 ≤ LogP ≤ 5 -1.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.2
  • LogP ≤ 5 -1.57
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 116.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccn([C@@H]2C[C@H](N)[C@H](CO)O2)c(=O)n1
InChI 
InChI=1S/C9H14N4O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4,10H2,(H2,11,12,15)/t5-,6-,8-/m0/s1
InChIKey 
LDQAHTVPOZCQNH-HAFWLYHUSA-N

Provenance

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

Method
LigQ nearest_k
Query
DCZ
Homolog
P05102

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_0016.

PDB 3

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

Ligand PDB entry

ChEMBL 14

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)