Ligand profile

KT1

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00746 — Bacterioferritin

Via homolog PDB 6nlm UniProt Q9HY79 Formula C₁₈H₁₈N₂O₄
Mol. weight 326.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KT1
PDB
6nlm
UniProt (similar protein)
Q9HY79
Target protein
KP13_00746

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.35 Da
LogP (Crippen) 2.33
H-bond donors 3
H-bond acceptors 5
TPSA 87.66 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₁₈N₂O₄

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 87.7
  • −1 ≤ LogP ≤ 5 2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.4
  • LogP ≤ 5 2.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O
InChI 
InChI=1S/C18H18N2O4/c1-24-15-10-12(21)8-7-11(15)4-3-9-19-14-6-2-5-13-16(14)18(23)20-17(13)22/h2,5-8,10,19,21H,3-4,9H2,1H3,(H,20,22,23)
InChIKey 
MCHANSUEWHRRRQ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00210

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 12

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)