Ligand profile

TAV

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

Bound to: KP13_01121 — UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Via homolog PDB 1ybg UniProt P33038 Formula C₃₂H₂₆N₂O₁₀S₂
Mol. weight 662.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TAV
PDB
1ybg
UniProt (similar protein)
P33038
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 662.70 Da
LogP (Crippen) 4.56
H-bond donors 3
H-bond acceptors 8
TPSA 184.45 Ų
Rotatable bonds 11
Aromatic rings 5 / 5
Heavy atoms 46
Fraction sp³ C 0.09
Formula C₃₂H₂₆N₂O₁₀S₂

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 184.4
  • −1 ≤ LogP ≤ 5 4.56
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 662.7
  • LogP ≤ 5 4.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 184.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN([C@@H](CC(=O)O)C(=O)O)C(=O)c1cc(ccc1NS(=O)(=O)c2ccc3ccccc3c2)OS(=O)(=O)c4ccc5ccccc5c4
InChI 
InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1
InChIKey 
JOAALZBSMWLOPQ-LJAQVGFWSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00275

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_01121.

PDB 17

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

Ligand PDB entry

ChEMBL 6

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)