Ligand profile

KLQ

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0737 — sugar (and other) transporter family protein

Via homolog UniProt O15244 Formula C₂₁H₁₈F₃N₃O₅
pchembl 6.31 ~489.8 nM
Mol. weight 449.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KLQ
UniProt (similar protein)
O15244
pchembl
6.310 (~489.8 nM)
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.39 Da
LogP (Crippen) 1.63
H-bond donors 2
H-bond acceptors 6
TPSA 100.87 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.38
Formula C₂₁H₁₈F₃N₃O₅

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 100.9
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.4
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@H](C5)O4)C(=O)C3=C(C2=O)O)F)F
InChI 
InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
InChIKey 
SOLUWJRYJLAZCX-LYOVBCGYSA-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
Activity
1242616
Binding sites
PF00083

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_0737.

ChEMBL 50

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)