Ligand profile

ZINC585081098

Virtual-screening candidate from ZINC.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₁₆H₂₂F₃NO₃S
Tanimoto 0.58
Mol. weight 365.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC585081098
UniProt (similar protein)
P33316
Tanimoto
0.578
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.42 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.62
Formula C₁₆H₂₂F₃NO₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 55.4
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 365.4
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(CCC(F)(F)F)NCc1cccc(OC2CCCCC2)c1
InChI 
InChI=1S/C16H22F3NO3S/c17-16(18,19)9-10-24(21,22)20-12-13-5-4-8-15(11-13)23-14-6-2-1-3-7-14/h4-5,8,11,14,20H,1-3,6-7,9-10,12H2
InChIKey 
NQIQYNDLZNZPIR-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3664405
Homolog
P33316

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)