Ligand profile

1EG

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

Bound to: KP13_05059 — putative murein peptide carboxypeptidase

Via homolog PDB 4iix UniProt Q47511 Formula C₁₅H₂₁N₇O₁₀S
Mol. weight 491.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1EG
PDB
4iix
UniProt (similar protein)
Q47511
Target protein
KP13_05059

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.44 Da
LogP (Crippen) -4.11
H-bond donors 7
H-bond acceptors 14
TPSA 275.07 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.53
Formula C₁₅H₂₁N₇O₁₀S

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 275.1
  • −1 ≤ LogP ≤ 5 -4.11
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 491.4
  • LogP ≤ 5 -4.11
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 275.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)NC(=NC2=O)N
InChI 
InChI=1S/C15H21N7O10S/c16-5(1-2-7(23)24)12(27)21-33(29,30)31-3-6-9(25)10(26)14(32-6)22-4-18-8-11(22)19-15(17)20-13(8)28/h4-6,9-10,14,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H3,17,19,20,28)/t5-,6+,9+,10+,14+/m0/s1
InChIKey 
OSXZSDHEDNMZPJ-UFIIOMENSA-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
PF02016' 'PF17676

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_05059.

PDB 7

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)