Ligand profile

CHEMBL1529592

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32224 — DNA polymerase IV

Via homolog UniProt Q9UNA4 Formula C₂₀H₁₆O₃
Mol. weight 304.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1529592
UniProt (similar protein)
Q9UNA4
Target protein
KP13_32224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.35 Da
LogP (Crippen) 3.57
H-bond donors 0
H-bond acceptors 3
TPSA 43.37 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.10
Formula C₂₀H₁₆O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 43.4
  • −1 ≤ LogP ≤ 5 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2
InChI 
InChI=1S/C20H16O3/c1-2-11-23-20(22)19(21)10-8-14-7-9-18-16(12-14)13-15-5-3-4-6-17(15)18/h2-10,12H,1,11,13H2/b10-8+
InChIKey 
OYAYTOCWCXKQJQ-CSKARUKUSA-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
active
Curation
pdb_similarity_tanimoto
Binding sites
PF11799

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_32224.

PDB 32

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

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)