Ligand profile

CHEMBL2147978

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₁₉H₂₅N₃O₅S
pchembl 6.47 ~338.8 nM
Mol. weight 407.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2147978
UniProt (similar protein)
P33316
pchembl
6.470 (~338.8 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.49 Da
LogP (Crippen) 1.64
H-bond donors 2
H-bond acceptors 6
TPSA 110.26 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.37
Formula C₁₉H₂₅N₃O₅S

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 1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.5
  • LogP ≤ 5 1.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 110.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(S(=O)(=O)NC(C)(C)CC/C=C/Cn2ccc(=O)[nH]c2=O)c1
InChI 
InChI=1S/C19H25N3O5S/c1-19(2,21-28(25,26)16-9-7-8-15(14-16)27-3)11-5-4-6-12-22-13-10-17(23)20-18(22)24/h4,6-10,13-14,21H,5,11-12H2,1-3H3,(H,20,23,24)/b6-4+
InChIKey 
KGRHTTVWRJSVSI-GQCTYLIASA-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)