Ligand profile

ZINC1233326

Virtual-screening candidate from ZINC.

Bound to: KP13_06734 — conjugal transfer TrbF-like protein

Via homolog UniProt Q7CEG3 Formula C₁₁H₁₀N₂O₂
Tanimoto 0.54
Mol. weight 202.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1233326
UniProt (similar protein)
Q7CEG3
Tanimoto
0.538
Target protein
KP13_06734

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.21 Da
LogP (Crippen) 1.90
H-bond donors 2
H-bond acceptors 3
TPSA 62.22 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.09
Formula C₁₁H₁₀N₂O₂

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 62.2
  • −1 ≤ LogP ≤ 5 1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 1.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 62.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc2cccc(O)c2n1
InChI 
InChI=1S/C11H10N2O2/c1-7(14)12-10-6-5-8-3-2-4-9(15)11(8)13-10/h2-6,15H,1H3,(H,12,13,14)
InChIKey 
LOLPGXCBKGETOO-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
4LL
Homolog
Q7CEG3

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_06734.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 3

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)