Ligand profile

ZINC5524177

Virtual-screening candidate from ZINC.

Bound to: KP13_00540 — Protein aidB

Via homolog UniProt Q3L887 Formula C₁₆H₃₂O₄
Tanimoto 0.67
Mol. weight 288.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5524177
UniProt (similar protein)
Q3L887
Tanimoto
0.667
Target protein
KP13_00540

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.43 Da
LogP (Crippen) 3.49
H-bond donors 3
H-bond acceptors 3
TPSA 77.76 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.94
Formula C₁₆H₃₂O₄

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 77.8
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.4
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)O
InChI 
InChI=1S/C16H32O4/c1-2-3-4-8-11-14(17)15(18)12-9-6-5-7-10-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKey 
MHWBJDVXYSGJET-LSDHHAIUSA-N

Provenance

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

Method
LigQ nearest_k
Query
6NA
Homolog
Q3L887

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_00540.

PDB 15

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)