Ligand profile

AIX

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

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog PDB 6vks UniProt Q5F725 Formula C₁₆H₂₁N₃O₄S
Mol. weight 351.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AIX
PDB
6vks
UniProt (similar protein)
Q5F725
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.43 Da
LogP (Crippen) 0.26
H-bond donors 4
H-bond acceptors 6
TPSA 121.52 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.44
Formula C₁₆H₂₁N₃O₄S

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 121.5
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 351.4
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
InChI 
InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14-/m1/s1
InChIKey 
WHAIWIUXAXKSOT-NRWUCQMLSA-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
PF00873

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_03630.

PDB 33

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

Ligand PDB entry

ChEMBL 53

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)