Binder profile

KT1

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

Bound to: PA4235 — bacterioferritin

Via homolog PDB 6nlm UniProt Q9HY79 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
PA4235

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.

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 TPW 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 binders for this protein

Quick navigation to other ligands bound to PA4235.

PDB 10

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)