Ligand profile

CHEMBL3664420

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₃H₂₆FN₃O₆S₂
pchembl 7.52 ~30.2 nM
Mol. weight 523.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664420
UniProt (similar protein)
P33316
pchembl
7.520 (~30.2 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 523.61 Da
LogP (Crippen) 2.60
H-bond donors 2
H-bond acceptors 8
TPSA 119.49 Ų
Rotatable bonds 13
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.39
Formula C₂₃H₂₆FN₃O₆S₂

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 2.60
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 523.6
  • LogP ≤ 5 2.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 119.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccc(F)c(OCC3CC3)c2)c2cccs2)c(=O)[nH]1
InChI 
InChI=1S/C23H26FN3O6S2/c24-18-7-6-17(13-19(18)33-14-16-4-5-16)22(20-3-1-11-34-20)26-35(30,31)12-2-10-32-15-27-9-8-21(28)25-23(27)29/h1,3,6-9,11,13,16,22,26H,2,4-5,10,12,14-15H2,(H,25,28,29)/t22-/m0/s1
InChIKey 
YRYWYUOUFFERAZ-QFIPXVFZSA-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
219095
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)