Ligand profile

CHEMBL3664500

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₃H₂₆N₄O₅S
pchembl 6.96 ~109.6 nM
Mol. weight 470.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664500
UniProt (similar protein)
P33316
pchembl
6.960 (~109.6 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.55 Da
LogP (Crippen) 1.98
H-bond donors 2
H-bond acceptors 7
TPSA 123.15 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.35
Formula C₂₃H₂₆N₄O₅S

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 123.1
  • −1 ≤ LogP ≤ 5 1.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.6
  • LogP ≤ 5 1.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 123.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)nc1
InChI 
InChI=1S/C23H26N4O5S/c1-23(2,17-8-9-18(24-13-17)14-27-11-10-21(28)25-22(27)29)26-33(30,31)20-5-3-4-19(12-20)32-15-16-6-7-16/h3-5,8-13,16,26H,6-7,14-15H2,1-2H3,(H,25,28,29)
InChIKey 
QHZDLYWOASMRQW-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
Activity
219188
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)