Ligand profile

CHEMBL560106

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0016 — cytosine-specific methyltransferase

Via homolog UniProt P26358 Formula C₁₅H₁₉ClN₆O₅S
pchembl 6.09 ~812.8 nM
Mol. weight 430.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL560106
UniProt (similar protein)
P26358
pchembl
6.090 (~812.8 nM)
Target protein
VK055_0016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.87 Da
LogP (Crippen) -0.77
H-bond donors 5
H-bond acceptors 11
TPSA 168.64 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.60
Formula C₁₅H₁₉ClN₆O₅S

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 168.6
  • −1 ≤ LogP ≤ 5 -0.77
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 430.9
  • LogP ≤ 5 -0.77
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 168.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C15H19ClN6O5S/c16-15-20-11(17)8-12(21-15)22(4-19-8)13-10(24)9(23)7(27-13)3-28-5-1-6(14(25)26)18-2-5/h4-7,9-10,13,18,23-24H,1-3H2,(H,25,26)(H2,17,20,21)/t5-,6-,7+,9+,10+,13+/m0/s1
InChIKey 
XYVFEOCPVYQHOJ-SQGKICNMSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00145

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 13

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)