Ligand profile

TQH

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

Bound to: KP13_03868 — 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

Via homolog PDB 7bhj UniProt O33877 Formula C₁₂H₁₂N₄OS
Mol. weight 260.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TQH
PDB
7bhj
UniProt (similar protein)
O33877
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.32 Da
LogP (Crippen) 3.05
H-bond donors 2
H-bond acceptors 5
TPSA 66.74 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.17
Formula C₁₂H₁₂N₄OS

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 66.7
  • −1 ≤ LogP ≤ 5 3.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.3
  • LogP ≤ 5 3.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3
InChI 
InChI=1S/C12H12N4OS/c1-8-4-5-9(17-8)7-13-12-14-11(15-16-12)10-3-2-6-18-10/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKey 
BXCLKGCUMNDSFV-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
PF07977

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_03868.

PDB 12

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)