Ligand profile

ZINC100112107

Virtual-screening candidate from ZINC.

Bound to: KP13_05106 — putative dioxygenase

Via homolog UniProt Q6EZB3 Formula C₂₀H₂₉NO₃
Tanimoto 0.72
Mol. weight 331.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100112107
UniProt (similar protein)
Q6EZB3
Tanimoto
0.723
Target protein
KP13_05106

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 331.46 Da
LogP (Crippen) 3.10
H-bond donors 1
H-bond acceptors 4
TPSA 49.77 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 24
Fraction sp³ C 0.65
Formula C₂₀H₂₉NO₃

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 49.8
  • −1 ≤ LogP ≤ 5 3.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.5
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 49.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N1[C@@H]2CCC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChI 
InChI=1S/C20H29NO3/c1-14(2)21-16-9-6-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16-19,22H,6,9-13H2,1-2H3/t16-,17-,19-/m1/s1
InChIKey 
ANNPRBHGSWBYLD-ZHALLVOQSA-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)