Ligand profile

71T

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03548 — Pyridoxine kinase

Via homolog UniProt O00764 Formula C₂₃H₂₂N₂O₄S₂
Mol. weight 454.57 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
71T
UniProt (similar protein)
O00764
Target protein
KP13_03548

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.57 Da
LogP (Crippen) 3.67
H-bond donors 0
H-bond acceptors 6
TPSA 66.92 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.26
Formula C₂₃H₂₂N₂O₄S₂

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 66.9
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 454.6
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.9
PAINS Alert

Matches PAINS filter: anil_di_alk_C(246). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4
InChI 
InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
InChIKey 
YVIJPELUPZUEJX-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
ChEMBL
Activity
Active
Binding sites
PF08543

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_03548.

PDB 8

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)