Ligand profile

CHEMBL2163861

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₂₃H₂₉N₅O₄
pchembl 6.44 ~363.1 nM
Mol. weight 439.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2163861
UniProt (similar protein)
P33316
pchembl
6.440 (~363.1 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.52 Da
LogP (Crippen) 2.01
H-bond donors 2
H-bond acceptors 8
TPSA 115.03 Ų
Rotatable bonds 12
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.39
Formula C₂₃H₂₉N₅O₄

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 115.0
  • −1 ≤ LogP ≤ 5 2.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 439.5
  • LogP ≤ 5 2.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 115.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOc1cccc([C@@](O)(CC)Cn2nncc2CCCCn2ccc(=O)[nH]c2=O)c1
InChI 
InChI=1S/C23H29N5O4/c1-3-14-32-20-10-7-8-18(15-20)23(31,4-2)17-28-19(16-24-26-28)9-5-6-12-27-13-11-21(29)25-22(27)30/h3,7-8,10-11,13,15-16,31H,1,4-6,9,12,14,17H2,2H3,(H,25,29,30)/t23-/m1/s1
InChIKey 
ZLKCMQINPNOLHH-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)