Ligand profile

CHEMBL3664429

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₁H₂₉N₃O₇S
pchembl 6.68 ~208.9 nM
Mol. weight 467.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3664429
UniProt (similar protein)
P33316
pchembl
6.680 (~208.9 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.54 Da
LogP (Crippen) 1.14
H-bond donors 2
H-bond acceptors 8
TPSA 128.72 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.52
Formula C₂₁H₂₉N₃O₇S

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 128.7
  • −1 ≤ LogP ≤ 5 1.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 467.5
  • LogP ≤ 5 1.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 128.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOCC2)c1
InChI 
InChI=1S/C21H29N3O7S/c1-16(17-4-2-5-19(14-17)31-18-7-11-29-12-8-18)23-32(27,28)13-3-10-30-15-24-9-6-20(25)22-21(24)26/h2,4-6,9,14,16,18,23H,3,7-8,10-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1
InChIKey 
VPJZHNBIJFBSGM-MRXNPFEDSA-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
219104
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)