Ligand profile

ZINC506135

Virtual-screening candidate from ZINC.

Bound to: KP13_06734 — conjugal transfer TrbF-like protein

Via homolog UniProt Q7CEG3 Formula C₁₈H₁₃N₃O₂
Tanimoto 0.57
Mol. weight 303.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC506135
UniProt (similar protein)
Q7CEG3
Tanimoto
0.571
Target protein
KP13_06734

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.32 Da
LogP (Crippen) 3.94
H-bond donors 3
H-bond acceptors 5
TPSA 78.27 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₈H₁₃N₃O₂

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 78.3
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.3
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 78.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cccc2ccc(Nc3ccc4cccc(O)c4n3)nc12
InChI 
InChI=1S/C18H13N3O2/c22-13-5-1-3-11-7-9-15(20-17(11)13)19-16-10-8-12-4-2-6-14(23)18(12)21-16/h1-10,22-23H,(H,19,20,21)
InChIKey 
XODXDUUPXGKMFO-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)