Ligand profile

KT4

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

Bound to: KP13_00746 — Bacterioferritin

Via homolog PDB 6nll UniProt Q9HY79 Formula C₁₇H₁₆N₂O₄
Mol. weight 312.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KT4
PDB
6nll
UniProt (similar protein)
Q9HY79
Target protein
KP13_00746

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.33 Da
LogP (Crippen) 2.03
H-bond donors 4
H-bond acceptors 5
TPSA 98.66 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.18
Formula C₁₇H₁₆N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 98.7
  • −1 ≤ LogP ≤ 5 2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.3
  • LogP ≤ 5 2.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
InChI 
InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)
InChIKey 
VXZFLUMBYFLMPU-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)