Ligand profile

ZINC100061828

Virtual-screening candidate from ZINC.

Bound to: KP13_05106 — putative dioxygenase

Via homolog UniProt Q6EZB3 Formula C₂₂H₂₅NO₂
Tanimoto 0.73
Mol. weight 335.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100061828
UniProt (similar protein)
Q6EZB3
Tanimoto
0.732
Target protein
KP13_05106

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.45 Da
LogP (Crippen) 3.99
H-bond donors 0
H-bond acceptors 3
TPSA 29.54 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.41
Formula C₂₂H₂₅NO₂

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 29.5
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 335.4
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1[C@H]2CC[C@H]1CC(OC(=O)C(c1ccccc1)c1ccccc1)C2
InChI 
InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m0/s1
InChIKey 
IUTYUDPWXQZWTH-OALUTQOASA-N

Provenance

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

Method
LigQ nearest_k
Query
HYO
Homolog
Q6EZB3

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_05106.

PDB 28

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)