Ligand profile

ZINC198878795

Virtual-screening candidate from ZINC.

Bound to: KP13_06737 — conjugal transfer TrbB-like protein

Via homolog UniProt Q6VRM0 Formula C₁₂H₁₀N₂O₂
Tanimoto 0.74
Mol. weight 214.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC198878795
UniProt (similar protein)
Q6VRM0
Tanimoto
0.735
Target protein
KP13_06737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.22 Da
LogP (Crippen) 1.97
H-bond donors 1
H-bond acceptors 3
TPSA 65.21 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₁₀N₂O₂

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 65.2
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.2
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccc(Oc2ccccn2)cc1
InChI 
InChI=1S/C12H10N2O2/c13-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-14-11/h1-8H,(H2,13,15)
InChIKey 
DYNWUMJRSBBOEJ-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
DN7
Homolog
Q6VRM0

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_06737.

PDB 3

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)