Ligand profile

DUW

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04825 — High-molecular-weight protein 1

Via homolog PDB 5ydm UniProt A0A0E3JLZ0 Formula C₁₀H₁₀O₃
Mol. weight 178.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DUW
PDB
5ydm
UniProt (similar protein)
A0A0E3JLZ0
Target protein
KP13_04825

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 178.19 Da
LogP (Crippen) 1.13
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.20
Formula C₁₀H₁₀O₃

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 54.4
  • −1 ≤ LogP ≤ 5 1.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 178.2
  • LogP ≤ 5 1.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C[C@H](C=O)C(=O)O
InChI 
InChI=1S/C10H10O3/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,13)/t9-/m1/s1
InChIKey 
NAYOGLQOGCMXAU-SECBINFHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00698

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_04825.

PDB 8

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)