Ligand profile

EC2

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

Bound to: KP13_02457 — Pili assembly chaperone protein

Via homolog PDB 2xg5 UniProt P15319 Formula C₂₈H₂₃NO₃S
Mol. weight 453.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EC2
PDB
2xg5
UniProt (similar protein)
P15319
Target protein
KP13_02457

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.56 Da
LogP (Crippen) 5.94
H-bond donors 1
H-bond acceptors 4
TPSA 59.30 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.21
Formula C₂₈H₂₃NO₃S

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 59.3
  • −1 ≤ LogP ≤ 5 5.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 453.6
  • LogP ≤ 5 5.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 59.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)[C@@H]2[C@H](N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O
InChI 
InChI=1S/C28H23NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18,25-26H,13-15H2,(H,31,32)/t25-,26+/m0/s1
InChIKey 
QSGWJHVTILGJTA-IZZNHLLZSA-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