Ligand profile

ZINC1694197

Virtual-screening candidate from ZINC.

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog UniProt Q187U0 Formula C₁₃H₁₉N₄O₂S⁺
Tanimoto 0.73
Mol. weight 295.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1694197
UniProt (similar protein)
Q187U0
Tanimoto
0.735
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.39 Da
LogP (Crippen) 0.70
H-bond donors 2
H-bond acceptors 6
TPSA 85.14 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.46
Formula C₁₃H₁₉N₄O₂S⁺

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 85.1
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.4
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChI 
InChI=1S/C13H19N4O2S/c1-3-19-13-15-6-10(12(14)16-13)7-17-8-20-11(4-5-18)9(17)2/h6,8,18H,3-5,7H2,1-2H3,(H2,14,15,16)/q+1
InChIKey 
WPIADKKCDYBQQN-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
VIB
Homolog
Q187U0

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_05468.

PDB 2

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

Ligand PDB entry

ZINC 34

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

Compound Similarity (Tanimoto)