Ligand profile

ZINC102118186

Virtual-screening candidate from ZINC.

Bound to: KP13_05521 — putative NADH flavin oxidoreductase

Via homolog UniProt Q3ZDM6 Formula C₁₅H₁₀N₂O₂
Tanimoto 0.53
Mol. weight 250.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102118186
UniProt (similar protein)
Q3ZDM6
Tanimoto
0.531
Target protein
KP13_05521

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.26 Da
LogP (Crippen) 4.21
H-bond donors 0
H-bond acceptors 4
TPSA 54.93 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₅H₁₀N₂O₂

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 54.9
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 54.9
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccc2cc(/N=N\c3ccccc3)ccc2o1
InChI 
InChI=1S/C15H10N2O2/c18-15-9-6-11-10-13(7-8-14(11)19-15)17-16-12-4-2-1-3-5-12/h1-10H/b17-16-
InChIKey 
CNORDUGJKVSSOA-MSUUIHNZSA-N

Provenance

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

Method
LigQ nearest_k
Query
COU
Homolog
Q3ZDM6

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)