Ligand profile

SEV

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

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog PDB 6w29 UniProt Q4DJ68 Formula C₂₀H₁₆F₂N₂O₄S
Mol. weight 418.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SEV
PDB
6w29
UniProt (similar protein)
Q4DJ68
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.42 Da
LogP (Crippen) 4.03
H-bond donors 2
H-bond acceptors 4
TPSA 84.50 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.05
Formula C₂₀H₁₆F₂N₂O₄S

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 84.5
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.4
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)NS(=O)(=O)c2cccc(c2)NC(=O)c3cc(cc(c3)F)F
InChI 
InChI=1S/C20H16F2N2O4S/c1-28-18-7-5-16(6-8-18)24-29(26,27)19-4-2-3-17(12-19)23-20(25)13-9-14(21)11-15(22)10-13/h2-12,24H,1H3,(H,23,25)
InChIKey 
PHNKXJVGPMJTLZ-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)