Ligand profile

3LE

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

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog PDB 4wel UniProt A0A0M3KKZ3 Formula C₂₅H₃₂N₁₀O₁₃S₃
Mol. weight 776.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3LE
PDB
4wel
UniProt (similar protein)
A0A0M3KKZ3
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 776.79 Da
LogP (Crippen) -2.57
H-bond donors 6
H-bond acceptors 20
TPSA 342.86 Ų
Rotatable bonds 16
Aromatic rings 2 / 3
Heavy atoms 51
Fraction sp³ C 0.44
Formula C₂₅H₃₂N₁₀O₁₃S₃

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 342.9
  • −1 ≤ LogP ≤ 5 -2.57
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 776.8
  • LogP ≤ 5 -2.57
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 342.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C
InChI 
InChI=1S/C25H32N10O13S3/c1-12(14(10-36)29-20(39)18(15-11-49-22(26)30-15)32-48-25(2,3)21(40)41)28-23(42)33-51(46,47)35-24(43)34(6-5-7-50(4,44)45)19(31-35)13-8-16(37)17(38)9-27-13/h9-12,14,38H,5-8H2,1-4H3,(H2,26,30)(H,29,39)(H,40,41)(H2,28,33,42)/b32-18-/t12-,14+/m0/s1
InChIKey 
KOZNTWBICKFGGR-BECCELLYSA-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_01911.

PDB 24

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

Ligand PDB entry

ChEMBL 1

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)