Ligand profile

ZINC257345657

Virtual-screening candidate from ZINC.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q8NBQ5 Formula C₂₀H₃₂O₂
Tanimoto 0.85
Mol. weight 304.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257345657
UniProt (similar protein)
Q8NBQ5
Tanimoto
0.854
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.47 Da
LogP (Crippen) 4.35
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 22
Fraction sp³ C 0.95
Formula C₂₀H₃₂O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.5
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCCC2=O
InChI 
InChI=1S/C20H32O2/c1-19-10-8-14(21)12-13(19)6-7-15-16-4-3-5-18(22)20(16,2)11-9-17(15)19/h13-17,21H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,19-,20-/m0/s1
InChIKey 
FIYKELYEIQYSKX-PKEZZEJYSA-N

Provenance

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

Method
LigQ nearest_k
Query
AOI
Homolog
Q8NBQ5

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_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)