Ligand profile

HTW

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 6qa7 UniProt P00489 Formula C₁₈H₁₈N₂O₆
Mol. weight 358.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HTW
PDB
6qa7
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.35 Da
LogP (Crippen) -1.11
H-bond donors 5
H-bond acceptors 7
TPSA 131.61 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.33
Formula C₁₈H₁₈N₂O₆

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 131.6
  • −1 ≤ LogP ≤ 5 -1.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.4
  • LogP ≤ 5 -1.11
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 131.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)cccc2C3=N[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)N3
InChI 
InChI=1S/C18H18N2O6/c21-8-12-13(22)14(23)15(24)18(26-12)17(25)19-16(20-18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-15,21-24H,8H2,(H,19,20,25)/t12-,13-,14+,15-,18+/m1/s1
InChIKey 
VIYRJCLPOZQRSZ-NSIVTLKISA-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
PF00343

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_00667.

PDB 115

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

Ligand PDB entry

ChEMBL 100

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)