Ligand profile

RAH

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

Bound to: KP13_00004 — Ribokinase

Via homolog PDB 7agk UniProt P32143 Formula C₆H₁₃O₁₁PS
Mol. weight 324.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
RAH
PDB
7agk
UniProt (similar protein)
P32143
Target protein
KP13_00004

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.20 Da
LogP (Crippen) -3.21
H-bond donors 6
H-bond acceptors 8
TPSA 191.05 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₆H₁₃O₁₁PS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 191.0
  • −1 ≤ LogP ≤ 5 -3.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 324.2
  • LogP ≤ 5 -3.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 191.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)S(=O)(=O)O
InChI 
InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKey 
IZVMCURFIBVEOJ-ARQDHWQXSA-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
PF00294

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_00004.

PDB 5

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)