Ligand profile

CHEMBL3664464

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₁H₂₆FN₃O₅S
pchembl 7.40 ~39.8 nM
Mol. weight 451.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664464
UniProt (similar protein)
P33316
pchembl
7.400 (~39.8 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.52 Da
LogP (Crippen) 2.09
H-bond donors 2
H-bond acceptors 6
TPSA 110.26 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.43
Formula C₂₁H₂₆FN₃O₅S

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 110.3
  • −1 ≤ LogP ≤ 5 2.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 451.5
  • LogP ≤ 5 2.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 110.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChI 
InChI=1S/C21H26FN3O5S/c1-15(17-7-8-18(22)19(13-17)30-14-16-5-6-16)24-31(28,29)12-4-2-3-10-25-11-9-20(26)23-21(25)27/h2-3,7-9,11,13,15-16,24H,4-6,10,12,14H2,1H3,(H,23,26,27)/b3-2+/t15-/m1/s1
InChIKey 
QVCCFUTUBIKARH-XYBNCVKDSA-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
219141
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)