Ligand profile

ZINC16648552

Virtual-screening candidate from ZINC.

Bound to: KP13_00746 — Bacterioferritin

Via homolog UniProt Q9HY79 Formula C₁₃H₁₄N₂O₃
Tanimoto 0.52
Mol. weight 246.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16648552
UniProt (similar protein)
Q9HY79
Tanimoto
0.522
Target protein
KP13_00746

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.27 Da
LogP (Crippen) 1.55
H-bond donors 2
H-bond acceptors 3
TPSA 75.27 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.31
Formula C₁₃H₁₄N₂O₃

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 75.3
  • −1 ≤ LogP ≤ 5 1.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.3
  • LogP ≤ 5 1.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O
InChI 
InChI=1S/C13H14N2O3/c1-3-7(2)11(16)14-9-6-4-5-8-10(9)13(18)15-12(8)17/h4-7H,3H2,1-2H3,(H,14,16)(H,15,17,18)/t7-/m1/s1
InChIKey 
NQEXPFZICCDYJA-SSDOTTSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
KTM
Homolog
Q9HY79

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_00746.

PDB 13

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)