Ligand profile

CHEMBL2147984

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₁H₂₁F₂N₃O₅S
pchembl 6.39 ~407.4 nM
Mol. weight 465.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2147984
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 465.48 Da
LogP (Crippen) 2.27
H-bond donors 2
H-bond acceptors 6
TPSA 110.26 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.24
Formula C₂₁H₂₁F₂N₃O₅S

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 2.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 465.5
  • LogP ≤ 5 2.27
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • 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)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1cccc(OCC(F)F)c1
InChI 
InChI=1S/C21H21F2N3O5S/c1-14(16-3-2-4-17(11-16)31-13-19(22)23)25-32(29,30)18-7-5-15(6-8-18)12-26-10-9-20(27)24-21(26)28/h2-11,14,19,25H,12-13H2,1H3,(H,24,27,28)/t14-/m1/s1
InChIKey 
WFVISUTVICMMMK-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
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)