Ligand profile

CHEMBL2048469

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₅H₂₅F₂N₃O₄
pchembl 6.46 ~346.7 nM
Mol. weight 469.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2048469
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 469.49 Da
LogP (Crippen) 2.52
H-bond donors 2
H-bond acceptors 5
TPSA 95.40 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.32
Formula C₂₅H₂₅F₂N₃O₄

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 95.4
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 469.5
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 95.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(F)c1)c1cccc(F)c1
InChI 
InChI=1S/C25H25F2N3O4/c26-19-7-1-5-17(15-19)25(34,18-6-2-8-20(27)16-18)21-9-3-13-30(21)23(32)10-4-12-29-14-11-22(31)28-24(29)33/h1-2,5-8,11,14-16,21,34H,3-4,9-10,12-13H2,(H,28,31,33)/t21-/m0/s1
InChIKey 
JPORLEGJWYFNHA-NRFANRHFSA-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)