Ligand profile

CHEMBL2048443

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31498 — Deoxyuridine 5'-triphosphate nucleotidohydrolase

Via homolog UniProt P33316 Formula C₁₇H₂₃N₂O₁₃P₃
pchembl 6.52 ~302.0 nM
Mol. weight 556.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2048443
UniProt (similar protein)
P33316
pchembl
6.520 (~302.0 nM)
Target protein
KP13_31498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 556.29 Da
LogP (Crippen) 0.86
H-bond donors 5
H-bond acceptors 11
TPSA 223.91 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 35
Fraction sp³ C 0.41
Formula C₁₇H₂₃N₂O₁₃P₃

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 223.9
  • −1 ≤ LogP ≤ 5 0.86
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 556.3
  • LogP ≤ 5 0.86
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 223.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OCc3ccccc3)O2)c(=O)[nH]1
InChI 
InChI=1S/C17H23N2O13P3/c20-13-8-16(19-7-6-15(21)18-17(19)22)31-14(13)10-29-33(23,24)11-34(25,26)32-35(27,28)30-9-12-4-2-1-3-5-12/h1-7,13-14,16,20H,8-11H2,(H,23,24)(H,25,26)(H,27,28)(H,18,21,22)/t13-,14+,16+/m0/s1
InChIKey 
LKIHJXRHZYJBSG-SQWLQELKSA-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)