Ligand profile

ZINC33977700

Virtual-screening candidate from ZINC.

Bound to: KP13_05461 — Periplasmic murein peptide-binding protein

Via homolog UniProt Q7VL18 Formula C₁₁H₂₀N₂O₈
Tanimoto 0.82
Mol. weight 308.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33977700
UniProt (similar protein)
Q7VL18
Tanimoto
0.818
Target protein
KP13_05461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.29 Da
LogP (Crippen) -3.91
H-bond donors 7
H-bond acceptors 8
TPSA 182.57 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 0.82
Formula C₁₁H₂₀N₂O₈

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 182.6
  • −1 ≤ LogP ≤ 5 -3.91
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 308.3
  • LogP ≤ 5 -3.91
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 182.6
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[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN
InChI 
InChI=1S/C11H20N2O8/c1-4(14)13-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-12/h5-9,15-17,20H,2-3,12H2,1H3,(H,13,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKey 
PSFLJKJWZHEYMD-PFQGKNLYSA-N

Provenance

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

Method
LigQ nearest_k
Query
SLB
Homolog
Q7VL18

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_05461.

PDB 21

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)