Ligand profile

BUL

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

Bound to: KP13_31636 — Membrane-bound lytic murein transglycosylase D

Via homolog PDB 6fcq UniProt Q9HZI6 Formula C₁₆H₂₉N₃O₁₄S₂
Mol. weight 551.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BUL
PDB
6fcq
UniProt (similar protein)
Q9HZI6
Target protein
KP13_31636

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 551.55 Da
LogP (Crippen) -5.13
H-bond donors 8
H-bond acceptors 13
TPSA 267.35 Ų
Rotatable bonds 11
Aromatic rings 0 / 2
Heavy atoms 35
Fraction sp³ C 0.88
Formula C₁₆H₂₉N₃O₁₄S₂

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 267.3
  • −1 ≤ LogP ≤ 5 -5.13
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 551.5
  • LogP ≤ 5 -5.13
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 267.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H](N[C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
InChI 
InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
InChIKey 
RPNZWZDLNYCCIG-HMMVDTEZSA-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
PF01464

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_31636.

ZINC 1

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

Compound Similarity (Tanimoto)