Ligand profile

ZINC8437016

Virtual-screening candidate from ZINC.

Bound to: KP13_01544 — Periplasmic trehalase

Via homolog UniProt P32358 Formula C₂₀H₃₅NO₁₃
Tanimoto 0.65
Mol. weight 497.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8437016
UniProt (similar protein)
P32358
Tanimoto
0.647
Target protein
KP13_01544

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.49 Da
LogP (Crippen) -6.75
H-bond donors 12
H-bond acceptors 14
TPSA 253.02 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 34
Fraction sp³ C 0.90
Formula C₂₀H₃₅NO₁₃

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 253.0
  • −1 ≤ LogP ≤ 5 -6.75
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 497.5
  • LogP ≤ 5 -6.75
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 253.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
InChIKey 
JARYYMUOCXVXNK-CSLFJTBJSA-N

Provenance

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

Method
LigQ nearest_k
Query
VDM
Homolog
P32358

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_01544.

PDB 2

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

Ligand PDB entry

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 9

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

Compound Similarity (Tanimoto)