Ligand profile

Q1W

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

Bound to: KP13_32235 — Aspartyl/Asparaginyl beta-hydroxylase

Via homolog PDB 6yyy UniProt Q12797 Formula C₇H₁₀O₅
Mol. weight 174.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Q1W
PDB
6yyy
UniProt (similar protein)
Q12797
Target protein
KP13_32235

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 174.15 Da
LogP (Crippen) 0.14
H-bond donors 2
H-bond acceptors 3
TPSA 91.67 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 0.57
Formula C₇H₁₀O₅

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 91.7
  • −1 ≤ LogP ≤ 5 0.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 174.2
  • LogP ≤ 5 0.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CC(=O)C(=O)O)C(=O)O
InChI 
InChI=1S/C7H10O5/c1-7(2,6(11)12)3-4(8)5(9)10/h3H2,1-2H3,(H,9,10)(H,11,12)
InChIKey 
UMLBANZGNKNTIS-UHFFFAOYSA-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
PF05118

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_32235.

PDB 6

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

Ligand PDB entry

ChEMBL 3

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)