Ligand profile

ZINC112963478

Virtual-screening candidate from ZINC.

Bound to: KP13_00486 — Divalent-cation tolerance protein cutA

Via homolog UniProt P69488 Formula C₁₈H₁₄O₈
Tanimoto 0.52
Mol. weight 358.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC112963478
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 358.30 Da
LogP (Crippen) 2.10
H-bond donors 2
H-bond acceptors 6
TPSA 127.20 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.11
Formula C₁₈H₁₄O₈

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 127.2
  • −1 ≤ LogP ≤ 5 2.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.3
  • LogP ≤ 5 2.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 127.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C18H14O8/c19-15(20)11-1-5-13(6-2-11)17(23)25-9-10-26-18(24)14-7-3-12(4-8-14)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKey 
WFBOYZZQPYDMKX-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)