Ligand profile

EC5

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 C₂₈H₂₅NO₄S
Mol. weight 471.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EC5
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 471.58 Da
LogP (Crippen) 5.90
H-bond donors 2
H-bond acceptors 5
TPSA 79.53 Ų
Rotatable bonds 8
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.21
Formula C₂₈H₂₅NO₄S

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 79.5
  • −1 ≤ LogP ≤ 5 5.90
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 471.6
  • LogP ≤ 5 5.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 79.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C[C@@H](C(=O)O)N2C(=O)C=C(C(=C2SO)C3CC3)Cc4cccc5c4cccc5
InChI 
InChI=1S/C28H25NO4S/c30-25-17-22(16-21-11-6-10-19-9-4-5-12-23(19)21)26(20-13-14-20)27(34-33)29(25)24(28(31)32)15-18-7-2-1-3-8-18/h1-12,17,20,24,33H,13-16H2,(H,31,32)/t24-/m0/s1
InChIKey 
RDAFPBNHIKAVPQ-DEOSSOPVSA-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