Ligand profile

VIB

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog PDB 4nmy UniProt Q187U0 Formula C₁₂H₁₇N₄OS⁺
Mol. weight 265.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VIB
PDB
4nmy
UniProt (similar protein)
Q187U0
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.36 Da
LogP (Crippen) 0.61
H-bond donors 2
H-bond acceptors 5
TPSA 75.91 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.42
Formula C₁₂H₁₇N₄OS⁺

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 75.9
  • −1 ≤ LogP ≤ 5 0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.4
  • LogP ≤ 5 0.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 75.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
InChI 
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey 
JZRWCGZRTZMZEH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF09084

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 1

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)