Ligand profile

ZINC754399

Virtual-screening candidate from ZINC.

Bound to: KP13_00486 — Divalent-cation tolerance protein cutA

Via homolog UniProt P69488 Formula C₂₁H₁₄O₆
Tanimoto 0.52
Mol. weight 362.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC754399
UniProt (similar protein)
P69488
Tanimoto
0.520
Target protein
KP13_00486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.34 Da
LogP (Crippen) 4.11
H-bond donors 2
H-bond acceptors 4
TPSA 100.90 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.00
Formula C₂₁H₁₄O₆

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 100.9
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.3
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChI 
InChI=1S/C21H14O6/c22-19(13-1-3-15(4-2-13)20(23)24)14-5-9-17(10-6-14)27-18-11-7-16(8-12-18)21(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKey 
LIZAGMCZOWMPBK-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
MBO
Homolog
P69488

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_00486.

PDB 2

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)