Ligand profile

ZINC33847575

Virtual-screening candidate from ZINC.

Bound to: KP13_05521 — putative NADH flavin oxidoreductase

Via homolog UniProt B0JDW3 Formula C₁₆H₁₂O₂
Tanimoto 0.58
Mol. weight 236.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33847575
UniProt (similar protein)
B0JDW3
Tanimoto
0.579
Target protein
KP13_05521

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.27 Da
LogP (Crippen) 3.48
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₆H₁₂O₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=Cc1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChI 
InChI=1S/C16H12O2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h1-12H/b2-1+
InChIKey 
NCAJMNHLAZAVRZ-OWOJBTEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
HBA
Homolog
B0JDW3

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_05521.

PDB 7

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)