Ligand profile

ZINC97975660

Virtual-screening candidate from ZINC.

Bound to: KP13_03694 — hypothetical protein

Via homolog UniProt Q9RA02 Formula C₁₉H₂₂O₃
Tanimoto 0.65
Mol. weight 298.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC97975660
UniProt (similar protein)
Q9RA02
Tanimoto
0.652
Target protein
KP13_03694

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.38 Da
LogP (Crippen) 3.04
H-bond donors 0
H-bond acceptors 3
TPSA 51.21 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 22
Fraction sp³ C 0.63
Formula C₁₉H₂₂O₃

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 51.2
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.4
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 51.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3[C@@H](CC(=O)C4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O
InChI 
InChI=1S/C19H22O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14H,3-4,6,8,10H2,1-2H3/t12-,13-,14+,18+,19-/m0/s1
InChIKey 
BXPQXTJWPDQYMP-ZNROUJSISA-N

Provenance

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

Method
LigQ nearest_k
Query
ANB
Homolog
Q9RA02

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_03694.

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)