Ligand profile

ZINC4972290

Virtual-screening candidate from ZINC.

Bound to: KP13_05275 — Multiple antibiotic resistance protein marR

Via homolog UniProt Q7X0D9 Formula C₁₂H₁₀O₄
Tanimoto 0.81
Mol. weight 218.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4972290
UniProt (similar protein)
Q7X0D9
Tanimoto
0.810
Target protein
KP13_05275

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.21 Da
LogP (Crippen) 1.88
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₁₀O₄

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 74.6
  • −1 ≤ LogP ≤ 5 1.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.2
  • LogP ≤ 5 1.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)/C=C\c1ccc(/C=C/C(=O)O)cc1
InChI 
InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5-,8-6+
InChIKey 
AAFXQFIGKBLKMC-CGXWXWIYSA-N

Provenance

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

Method
LigQ nearest_k
Query
HC4
Homolog
Q7X0D9

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_05275.

PDB 14

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)