Ligand profile

ZINC263618653

Virtual-screening candidate from ZINC.

Bound to: KP13_00486 — Divalent-cation tolerance protein cutA

Via homolog UniProt P69488 Formula C₁₄H₁₀N₂O₆
Tanimoto 0.52
Mol. weight 302.24 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC263618653
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 302.24 Da
LogP (Crippen) 2.82
H-bond donors 2
H-bond acceptors 6
TPSA 117.78 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₄H₁₀N₂O₆

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 117.8
  • −1 ≤ LogP ≤ 5 2.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.2
  • LogP ≤ 5 2.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 117.8
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(O/N=N/Oc2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C14H10N2O6/c17-13(18)9-1-5-11(6-2-9)21-15-16-22-12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)/b16-15+
InChIKey 
UVSFEXGFAVEUCF-FOCLMDBBSA-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)