Ligand profile

XC2

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

Bound to: KP13_02457 — Pili assembly chaperone protein

Via homolog PDB 2xg4 UniProt P15319 Formula C₂₇H₂₈N₂O₄S
Mol. weight 476.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XC2
PDB
2xg4
UniProt (similar protein)
P15319
Target protein
KP13_02457

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.60 Da
LogP (Crippen) 4.03
H-bond donors 1
H-bond acceptors 6
TPSA 71.77 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 34
Fraction sp³ C 0.41
Formula C₂₇H₂₈N₂O₄S

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 71.8
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 476.6
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O)CN6CCOCC6
InChI 
InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1
InChIKey 
QFNHKTSOHATKEL-QHCPKHFHSA-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
PF00345

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_02457.

PDB 2

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

Ligand PDB entry