Ligand profile

ZINC116913009

Virtual-screening candidate from ZINC.

Bound to: KP13_00992 — NADH-quinone oxidoreductase subunit B

Via homolog UniProt Q56218 Formula C₁₈H₂₈O₂
Tanimoto 0.65
Mol. weight 276.42 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC116913009
UniProt (similar protein)
Q56218
Tanimoto
0.645
Target protein
KP13_00992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.42 Da
LogP (Crippen) 4.93
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.67
Formula C₁₈H₂₈O₂

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 4.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.4
  • LogP ≤ 5 4.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChI 
InChI=1S/C18H28O2/c1-5-6-7-8-9-10-11-12-16-15(4)17(19)13(2)14(3)18(16)20/h5-12H2,1-4H3
InChIKey 
IJWAQTHZBDBIID-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
DCQ
Homolog
Q56218

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_00992.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)