Ligand profile

DXF

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

Bound to: KP13_00697 — Penicillin-binding protein 1A

Via homolog PDB 3zg9 UniProt Q8Y547 Formula C₁₆H₁₈N₄O₈S
Mol. weight 426.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DXF
PDB
3zg9
UniProt (similar protein)
Q8Y547
Target protein
KP13_00697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.41 Da
LogP (Crippen) -0.59
H-bond donors 4
H-bond acceptors 10
TPSA 182.55 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.31
Formula C₁₆H₁₈N₄O₈S

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 182.6
  • −1 ≤ LogP ≤ 5 -0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.4
  • LogP ≤ 5 -0.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 182.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO/N=C(/c1ccco1)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)COC(=O)N)C(=O)O
InChI 
InChI=1S/C16H18N4O8S/c1-26-20-12(10-3-2-4-27-10)13(22)18-9(5-21)14-19-11(15(23)24)8(7-29-14)6-28-16(17)25/h2-5,9,14,19H,6-7H2,1H3,(H2,17,25)(H,18,22)(H,23,24)/b20-12-/t9-,14-/m1/s1
InChIKey 
RUUDYXYLGTZCPN-VRVPSKPHSA-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
PF00905

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_00697.

PDB 10

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

Ligand PDB entry

ChEMBL 7

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)