Ligand profile

ZINC19867703

Virtual-screening candidate from ZINC.

Bound to: VK055_0016 — cytosine-specific methyltransferase

Via homolog UniProt P26358 Formula C₁₇H₁₅N₅OS
Tanimoto 0.75
Mol. weight 337.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19867703
UniProt (similar protein)
P26358
Tanimoto
0.755
Target protein
VK055_0016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.41 Da
LogP (Crippen) 2.29
H-bond donors 2
H-bond acceptors 6
TPSA 129.58 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.18
Formula C₁₇H₁₅N₅OS

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 129.6
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.4
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 129.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1c(C#N)c(N)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N
InChI 
InChI=1S/C17H15N5OS/c1-2-11-12(8-18)15(20)22-17(13(11)9-19)24-14(16(21)23)10-6-4-3-5-7-10/h3-7,14H,2H2,1H3,(H2,20,22)(H2,21,23)/t14-/m1/s1
InChIKey 
FGQIKVMUUPNDOL-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5723367
Homolog
P26358

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)