Ligand profile

CHEMBL2163865

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₃H₂₉N₅O₅
pchembl 6.77 ~169.8 nM
Mol. weight 455.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2163865
UniProt (similar protein)
P33316
pchembl
6.770 (~169.8 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.52 Da
LogP (Crippen) 1.43
H-bond donors 2
H-bond acceptors 9
TPSA 124.26 Ų
Rotatable bonds 12
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.48
Formula C₂₃H₂₉N₅O₅

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 124.3
  • −1 ≤ LogP ≤ 5 1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 1.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 124.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@](O)(Cn1nncc1CCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChI 
InChI=1S/C23H29N5O5/c1-2-23(31,18-4-3-5-20(12-18)33-14-17-6-7-17)15-28-19(13-24-26-28)9-11-32-16-27-10-8-21(29)25-22(27)30/h3-5,8,10,12-13,17,31H,2,6-7,9,11,14-16H2,1H3,(H,25,29,30)/t23-/m1/s1
InChIKey 
UGDNRMPDIDFANC-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
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)