Ligand profile

ZINC231372391

Virtual-screening candidate from ZINC.

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog UniProt Q187U0 Formula C₁₃H₁₈N₃OS⁺
Tanimoto 0.77
Mol. weight 264.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC231372391
UniProt (similar protein)
Q187U0
Tanimoto
0.773
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.37 Da
LogP (Crippen) 1.33
H-bond donors 1
H-bond acceptors 4
TPSA 49.89 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.46
Formula C₁₃H₁₈N₃OS⁺

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 49.9
  • −1 ≤ LogP ≤ 5 1.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.4
  • LogP ≤ 5 1.33
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(C[n+]2csc(CCO)c2C)c(C)n1
InChI 
InChI=1S/C13H18N3OS/c1-9-12(6-14-11(3)15-9)7-16-8-18-13(4-5-17)10(16)2/h6,8,17H,4-5,7H2,1-3H3/q+1
InChIKey 
KVVBEWPVCRKQDP-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)