Ligand profile

THW

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

Bound to: KP13_02898 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase, alpha subunit

Via homolog PDB 2bew UniProt P12694 Formula C₁₉H₂₄N₄O₈P₂S
Mol. weight 530.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
THW
PDB
2bew
UniProt (similar protein)
P12694
Target protein
KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 530.44 Da
LogP (Crippen) 2.14
H-bond donors 5
H-bond acceptors 9
TPSA 189.20 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 34
Fraction sp³ C 0.26
Formula C₁₉H₂₄N₄O₈P₂S

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 189.2
  • −1 ≤ LogP ≤ 5 2.14
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 530.4
  • LogP ≤ 5 2.14
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 189.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[P@](=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C19H24N4O8P2S/c1-12-16(8-9-30-33(28,29)31-32(25,26)27)34-19(17(24)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,24H,8-9,11H2,1-2H3,(H,28,29)(H2,20,21,22)(H2,25,26,27)
InChIKey 
ZOLUTNQCUQSPSG-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
PF00676' 'PF02779

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_02898.

PDB 6

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

Ligand PDB entry

ChEMBL 16

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)