Ligand profile

CHEMBL484827

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₁₄H₁₀Cl₃N₃
pchembl 6.29 ~512.9 nM
Mol. weight 326.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL484827
UniProt (similar protein)
Q581W1
pchembl
6.290 (~512.9 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.61 Da
LogP (Crippen) 4.63
H-bond donors 1
H-bond acceptors 3
TPSA 43.84 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₀Cl₃N₃

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 43.8
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.6
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1
InChI 
InChI=1S/C14H10Cl3N3/c15-9-5-4-8(6-11(9)17)7-20-13-10(16)2-1-3-12(13)19-14(20)18/h1-6H,7H2,(H2,18,19)
InChIKey 
JGIMDXAWKSVXJR-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
Binding sites
PF13561

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 34

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)