Ligand profile

ZINC4956068

Virtual-screening candidate from ZINC.

Bound to: KP13_05204 — putative oxidoreductase

Via homolog UniProt D3Q3R0 Formula C₁₉H₂₁NO₂
Tanimoto 0.61
Mol. weight 295.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4956068
UniProt (similar protein)
D3Q3R0
Tanimoto
0.610
Target protein
KP13_05204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.38 Da
LogP (Crippen) 3.68
H-bond donors 0
H-bond acceptors 3
TPSA 30.82 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.32
Formula C₁₉H₂₁NO₂

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 30.8
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.4
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 30.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OC)C(CCc1ccccc1)=NCC2
InChI 
InChI=1S/C19H21NO2/c1-21-18-12-15-10-11-20-17(16(15)13-19(18)22-2)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKey 
OVLGDRCDLSLUAP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
LW7
Homolog
D3Q3R0

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_05204.

PDB 10

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)