Ligand profile

ZINC148036793

Virtual-screening candidate from ZINC.

Bound to: KP13_31616 — MarR family transcriptional regulator

Via homolog UniProt O26413 Formula C₂₁H₁₄O₇
Tanimoto 0.57
Mol. weight 378.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC148036793
UniProt (similar protein)
O26413
Tanimoto
0.571
Target protein
KP13_31616

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.34 Da
LogP (Crippen) 3.53
H-bond donors 2
H-bond acceptors 6
TPSA 110.13 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₂₁H₁₄O₇

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 110.1
  • −1 ≤ LogP ≤ 5 3.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.3
  • LogP ≤ 5 3.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 110.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c1ccccc1O
InChI 
InChI=1S/C21H14O7/c22-16-10-4-1-7-13(16)20(25)28-18-12-6-3-9-15(18)21(26)27-17-11-5-2-8-14(17)19(23)24/h1-12,22H,(H,23,24)
InChIKey 
YVJQWLQBUBZFTE-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
SAL
Homolog
O26413

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_31616.

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)