Ligand profile

ZINC4081489

Virtual-screening candidate from ZINC.

Bound to: KP13_02759 — Glucose/ribitol dehydrogenase family protein

Via homolog UniProt Q9BPX1 Formula C₁₉H₂₄O₂
Tanimoto 0.72
Mol. weight 284.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4081489
UniProt (similar protein)
Q9BPX1
Tanimoto
0.723
Target protein
KP13_02759

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.40 Da
LogP (Crippen) 4.12
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 1
Aromatic rings 1 / 4
Heavy atoms 21
Fraction sp³ C 0.63
Formula C₁₉H₂₄O₂

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 26.3
  • −1 ≤ LogP ≤ 5 4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21
InChI 
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16+,17-,19-/m0/s1
InChIKey 
BCWWDWHFBMPLFQ-ZMMAXQRCSA-N

Provenance

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

Method
LigQ nearest_k
Query
J3Z
Homolog
Q9BPX1

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_02759.

PDB 7

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

Ligand PDB entry

ChEMBL 49

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)