Ligand profile

CHEMBL3664436

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₁₈H₂₀F₅N₃O₆S
pchembl 6.39 ~407.4 nM
Mol. weight 501.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664436
UniProt (similar protein)
P33316
pchembl
6.390 (~407.4 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 501.43 Da
LogP (Crippen) 2.12
H-bond donors 2
H-bond acceptors 7
TPSA 119.49 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 33
Fraction sp³ C 0.44
Formula C₁₈H₂₀F₅N₃O₆S

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 2.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 501.4
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • 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(OC(F)(F)C(F)(F)F)c1
InChI 
InChI=1S/C18H20F5N3O6S/c1-12(13-4-2-5-14(10-13)32-18(22,23)17(19,20)21)25-33(29,30)9-3-8-31-11-26-7-6-15(27)24-16(26)28/h2,4-7,10,12,25H,3,8-9,11H2,1H3,(H,24,27,28)/t12-/m1/s1
InChIKey 
DIXIVHSFIQMSGG-GFCCVEGCSA-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
219112
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)