Ligand profile

CHEMBL3664478

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₄H₂₅F₂N₃O₅S
pchembl 6.46 ~346.7 nM
Mol. weight 505.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664478
UniProt (similar protein)
P33316
pchembl
6.460 (~346.7 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.54 Da
LogP (Crippen) 2.70
H-bond donors 2
H-bond acceptors 6
TPSA 110.26 Ų
Rotatable bonds 11
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.33
Formula C₂₄H₂₅F₂N₃O₅S

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 2.70
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 505.5
  • LogP ≤ 5 2.70
  • 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 
O=c1ccn(CCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChI 
InChI=1S/C24H25F2N3O5S/c25-19-7-4-17(5-8-19)23(18-6-9-20(26)21(14-18)34-15-16-2-3-16)28-35(32,33)13-1-11-29-12-10-22(30)27-24(29)31/h4-10,12,14,16,23,28H,1-3,11,13,15H2,(H,27,30,31)/t23-/m1/s1
InChIKey 
ZZLIFGXHYVBOEQ-HSZRJFAPSA-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
219157
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)