Ligand profile

ZINC34530182

Virtual-screening candidate from ZINC.

Bound to: KP13_05275 — Multiple antibiotic resistance protein marR

Via homolog UniProt Q7X0D9 Formula C₁₈H₁₄O₄
Tanimoto 0.71
Mol. weight 294.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34530182
UniProt (similar protein)
Q7X0D9
Tanimoto
0.708
Target protein
KP13_05275

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.31 Da
LogP (Crippen) 3.55
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₈H₁₄O₄

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 3.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.3
  • LogP ≤ 5 3.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • 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(-c2ccc(/C=C/C(=O)O)cc2)cc1
InChI 
InChI=1S/C18H14O4/c19-17(20)11-5-13-1-7-15(8-2-13)16-9-3-14(4-10-16)6-12-18(21)22/h1-12H,(H,19,20)(H,21,22)/b11-5+,12-6+
InChIKey 
UQHRHUDMDDNWFJ-YDWXAUTNSA-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)