Ligand profile

AVQ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03859 — Dihydroorotate dehydrogenase

Via homolog PDB 3zws UniProt Q02127 Formula C₁₃H₁₀Cl₂N₄OS
Mol. weight 341.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AVQ
PDB
3zws
UniProt (similar protein)
Q02127
Target protein
KP13_03859

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.22 Da
LogP (Crippen) 3.74
H-bond donors 1
H-bond acceptors 6
TPSA 63.31 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.15
Formula C₁₃H₁₀Cl₂N₄OS

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 63.3
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.2
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
InChI 
InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3
InChIKey 
VQASKKWJQGYGRL-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
PDB
Binding sites
PF01180

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03859.

PDB 74

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

Ligand PDB entry

ChEMBL 100

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)