Ligand profile

CHEMBL3664508

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₄H₂₅F₂N₃O₅S
pchembl 6.42 ~380.2 nM
Mol. weight 505.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664508
UniProt (similar protein)
P33316
pchembl
6.420 (~380.2 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) 1.94
H-bond donors 2
H-bond acceptors 6
TPSA 112.47 Ų
Rotatable bonds 8
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 112.5
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 505.5
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 112.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1
InChI 
InChI=1S/C24H25F2N3O5S/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-3-12-29(21)35(33,34)14-4-11-28-13-10-22(30)27-23(28)31/h1-2,5-8,10,13,15-16,21,32H,3-4,9,11-12,14H2,(H,27,30,31)
InChIKey 
MTEJEQAHGHQUCJ-UHFFFAOYSA-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
12630
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)