Ligand profile

3LC

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

Bound to: KP13_01911 — Peptidoglycan synthase ftsI

Via homolog PDB 4wek UniProt A0A0M3KKZ4 Formula C₂₆H₃₂N₁₀O₁₃S₃
Mol. weight 788.80 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3LC
PDB
4wek
UniProt (similar protein)
A0A0M3KKZ4
Target protein
KP13_01911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 788.80 Da
LogP (Crippen) -2.41
H-bond donors 6
H-bond acceptors 20
TPSA 342.86 Ų
Rotatable bonds 17
Aromatic rings 2 / 3
Heavy atoms 52
Fraction sp³ C 0.38
Formula C₂₆H₃₂N₁₀O₁₃S₃

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 -2.41
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 788.8
  • LogP ≤ 5 -2.41
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 342.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@H](C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C
InChI 
InChI=1S/C26H32N10O13S3/c1-5-13(15(11-37)29-21(40)19(16-12-50-23(27)30-16)33-49-26(2,3)22(41)42)31-24(43)34-52(47,48)36-25(44)35(7-6-8-51(4,45)46)20(32-36)14-9-17(38)18(39)10-28-14/h5,10-13,15,39H,1,6-9H2,2-4H3,(H2,27,30)(H,29,40)(H,41,42)(H2,31,34,43)/b33-19-/t13-,15+/m0/s1
InChIKey 
AHKKXUZADGDRIH-JNUWSLPISA-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)