Ligand profile

ZINC100068378

Virtual-screening candidate from ZINC.

Bound to: KP13_05106 — putative dioxygenase

Via homolog UniProt Q6EZB3 Formula C₁₇H₂₃NO₄
Tanimoto 0.76
Mol. weight 305.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100068378
UniProt (similar protein)
Q6EZB3
Tanimoto
0.756
Target protein
KP13_05106

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.37 Da
LogP (Crippen) 0.90
H-bond donors 2
H-bond acceptors 5
TPSA 70.00 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 22
Fraction sp³ C 0.59
Formula C₁₇H₂₃NO₄

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 70.0
  • −1 ≤ LogP ≤ 5 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.4
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 70.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C[C@@H]2O
InChI 
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15-,16-/m0/s1
InChIKey 
WTQYWNWRJNXDEG-QMHWVQJVSA-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)