Ligand profile

CHEMBL3664442

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₁₈H₂₃F₂N₃O₆S
pchembl 6.85 ~141.3 nM
Mol. weight 447.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664442
UniProt (similar protein)
P33316
pchembl
6.850 (~141.3 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.46 Da
LogP (Crippen) 1.23
H-bond donors 2
H-bond acceptors 7
TPSA 119.49 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.44
Formula C₁₈H₂₃F₂N₃O₆S

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 119.5
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 447.5
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 119.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1
InChI 
InChI=1S/C18H23F2N3O6S/c1-13(14-4-2-5-15(10-14)29-11-16(19)20)22-30(26,27)9-3-8-28-12-23-7-6-17(24)21-18(23)25/h2,4-7,10,13,16,22H,3,8-9,11-12H2,1H3,(H,21,24,25)/t13-/m1/s1
InChIKey 
CWJODOXDFWRIIH-CYBMUJFWSA-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
219118
Binding sites
PF00692

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_31498.

PDB 1

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)