Ligand profile

CHEMBL3664445

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₁₈H₂₄FN₃O₆S
pchembl 6.39 ~407.4 nM
Mol. weight 429.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664445
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 429.47 Da
LogP (Crippen) 0.93
H-bond donors 2
H-bond acceptors 7
TPSA 119.49 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.44
Formula C₁₈H₂₄FN₃O₆S

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 0.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 429.5
  • LogP ≤ 5 0.93
  • 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(OCCF)c1
InChI 
InChI=1S/C18H24FN3O6S/c1-14(15-4-2-5-16(12-15)28-10-7-19)21-29(25,26)11-3-9-27-13-22-8-6-17(23)20-18(22)24/h2,4-6,8,12,14,21H,3,7,9-11,13H2,1H3,(H,20,23,24)/t14-/m1/s1
InChIKey 
BVCAZSWFWLRYJI-CQSZACIVSA-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
219121
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)