Ligand profile

ZINC71773061

Virtual-screening candidate from ZINC.

Bound to: KP13_02266 — Transcriptional activator protein lysR

Via homolog UniProt P06614 Formula C₁₁H₁₃NO₃
Tanimoto 0.57
Mol. weight 207.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71773061
UniProt (similar protein)
P06614
Tanimoto
0.567
Target protein
KP13_02266

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.23 Da
LogP (Crippen) 0.37
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.27
Formula C₁₁H₁₃NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.2
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H](CO)C(=O)c1ccccc1
InChI 
InChI=1S/C11H13NO3/c1-8(14)12-10(7-13)11(15)9-5-3-2-4-6-9/h2-6,10,13H,7H2,1H3,(H,12,14)/t10-/m1/s1
InChIKey 
OZBPITDAWVYUQD-SNVBAGLBSA-N

Provenance

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

Method
LigQ nearest_k
Query
SAC
Homolog
P06614

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_02266.

PDB 6

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)