Ligand profile

TIH

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

Bound to: KP13_03767 — ATP phosphoribosyltransferase

Via homolog PDB 5lht UniProt P9WMN1 Formula C₇H₉NO₂S
Mol. weight 171.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TIH
PDB
5lht
UniProt (similar protein)
P9WMN1
Target protein
KP13_03767

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 171.22 Da
LogP (Crippen) 0.70
H-bond donors 2
H-bond acceptors 3
TPSA 63.32 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.29
Formula C₇H₉NO₂S

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 63.3
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 171.2
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(sc1)C[C@@H](C(=O)O)N
InChI 
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
InChIKey 
WTOFYLAWDLQMBZ-LURJTMIESA-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
PF08029

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_03767.

PDB 3

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)