Ligand profile

ZINC509842

Virtual-screening candidate from ZINC.

Bound to: KP13_00039 — Putative permease

Via homolog UniProt G5EB00 Formula C₂₀H₁₆N₄
Tanimoto 0.50
Mol. weight 312.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC509842
UniProt (similar protein)
G5EB00
Tanimoto
0.500
Target protein
KP13_00039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.38 Da
LogP (Crippen) 4.30
H-bond donors 1
H-bond acceptors 4
TPSA 50.70 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.05
Formula C₂₀H₁₆N₄

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 50.7
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 50.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CNc2nc(-c3ccncc3)nc3ccccc23)cc1
InChI 
InChI=1S/C20H16N4/c1-2-6-15(7-3-1)14-22-20-17-8-4-5-9-18(17)23-19(24-20)16-10-12-21-13-11-16/h1-13H,14H2,(H,22,23,24)
InChIKey 
NZWWYUMFUATSTK-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
CHEMBL4166601
Homolog
G5EB00

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_00039.

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)