Ligand profile

CHEMBL5560825

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4104 — methionine adenosyltransferase

Via homolog UniProt P31153 Formula C₁₆H₁₁ClN₄O
pchembl 7.74 ~18.2 nM
Mol. weight 310.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5560825
UniProt (similar protein)
P31153
pchembl
7.740 (~18.2 nM)
Target protein
VK055_4104

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.74 Da
LogP (Crippen) 2.93
H-bond donors 0
H-bond acceptors 5
TPSA 52.71 Ų
Rotatable bonds 1
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₆H₁₁ClN₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 52.7
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.7
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 52.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChI 
InChI=1S/C16H11ClN4O/c1-20-9-13-12-5-4-10(17)7-14(12)21(16(22)15(13)19-20)11-3-2-6-18-8-11/h2-9H,1H3
InChIKey 
VGHVZCFUQTUMGW-UHFFFAOYSA-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
PF00438' 'PF02772' 'PF02773

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_4104.

PDB 20

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

Ligand PDB entry

ChEMBL 99

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)