Ligand profile

SZG

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

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog PDB 6w57 UniProt Q4DJ68 Formula C₂₀H₁₃ClF₄N₂O₄S
Mol. weight 488.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SZG
PDB
6w57
UniProt (similar protein)
Q4DJ68
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.85 Da
LogP (Crippen) 5.27
H-bond donors 2
H-bond acceptors 4
TPSA 84.50 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.05
Formula C₂₀H₁₃ClF₄N₂O₄S

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 84.5
  • −1 ≤ LogP ≤ 5 5.27
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 488.8
  • LogP ≤ 5 5.27
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)F
InChI 
InChI=1S/C20H13ClF4N2O4S/c21-17-6-5-16(10-18(17)26-19(28)11-7-12(22)9-13(23)8-11)32(29,30)27-14-1-3-15(4-2-14)31-20(24)25/h1-10,20,27H,(H,26,28)
InChIKey 
NAGQOJQGBKEXGZ-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
PF00390

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_04549.

PDB 12

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

Ligand PDB entry

ChEMBL 2

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)