Ligand profile

ZINC69592779

Virtual-screening candidate from ZINC.

Bound to: KP13_03503 — Aldo/keto reductase family protein

Via homolog UniProt P62483 Formula C₂₀H₂₄O₅
Tanimoto 0.84
Mol. weight 344.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC69592779
UniProt (similar protein)
P62483
Tanimoto
0.843
Target protein
KP13_03503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.41 Da
LogP (Crippen) 2.29
H-bond donors 2
H-bond acceptors 4
TPSA 91.67 Ų
Rotatable bonds 1
Aromatic rings 0 / 4
Heavy atoms 25
Fraction sp³ C 0.65
Formula C₂₀H₂₄O₅

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 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)O
InChI 
InChI=1S/C20H24O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-14,16,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,16+,18-,19-,20-/m0/s1
InChIKey 
VMPHCYUBONNNJN-ZHCMNPPYSA-N

Provenance

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

Method
LigQ nearest_k
Query
PDN
Homolog
P62483

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_03503.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)