Ligand profile

ZINC34074657

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9HZI6 Formula C₁₄H₂₄N₂O₁₂S
Tanimoto 0.77
Mol. weight 444.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34074657
UniProt (similar protein)
Q9HZI6
Tanimoto
0.769
Target protein
KP13_31636

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.42 Da
LogP (Crippen) -4.05
H-bond donors 7
H-bond acceptors 11
TPSA 221.18 Ų
Rotatable bonds 8
Aromatic rings 0 / 2
Heavy atoms 29
Fraction sp³ C 0.86
Formula C₁₄H₂₄N₂O₁₂S

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 221.2
  • −1 ≤ LogP ≤ 5 -4.05
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 444.4
  • LogP ≤ 5 -4.05
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 221.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)O)N[C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O
InChI 
InChI=1S/C14H24N2O12S/c1-5(19)15-10-11(20)12(28-29(23,24)25)9(4-18)27-14(10)26-8-2-6(13(21)22)16-7(8)3-17/h6-12,14,16-18,20H,2-4H2,1H3,(H,15,19)(H,21,22)(H,23,24,25)/t6-,7+,8-,9+,10+,11+,12+,14+/m0/s1
InChIKey 
FKTBPFXEHOYGEZ-IZHHZIKYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
BUL
Homolog
Q9HZI6

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.

PDB 1

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

Ligand PDB entry