Ligand profile

ZINC1572706

Virtual-screening candidate from ZINC.

Bound to: KP13_05272 — putative isomerase

Via homolog UniProt A0A6L8PH16 Formula C₁₀H₁₆N₂O₆
Tanimoto 0.56
Mol. weight 260.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1572706
UniProt (similar protein)
A0A6L8PH16
Tanimoto
0.562
Target protein
KP13_05272

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.25 Da
LogP (Crippen) -1.05
H-bond donors 4
H-bond acceptors 4
TPSA 132.80 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.60
Formula C₁₀H₁₆N₂O₆

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 132.8
  • −1 ≤ LogP ≤ 5 -1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.2
  • LogP ≤ 5 -1.05
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 132.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O
InChI 
InChI=1S/C10H16N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChIKey 
LMGPYVMSTVLFIS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
SIN
Homolog
A0A6L8PH16

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_05272.

PDB 5

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)