Ligand profile

7QA

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

Bound to: KP13_03264 — Peptidoglycan-associated lipoprotein

Via homolog PDB 5u1h UniProt P13794 Formula C₁₁H₁₉N₃O₇
Mol. weight 305.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7QA
PDB
5u1h
UniProt (similar protein)
P13794
Target protein
KP13_03264

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.29 Da
LogP (Crippen) -1.21
H-bond donors 6
H-bond acceptors 5
TPSA 179.05 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.64
Formula C₁₁H₁₉N₃O₇

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 179.0
  • −1 ≤ LogP ≤ 5 -1.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 305.3
  • LogP ≤ 5 -1.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 179.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C(=O)O)NC(=O)[C@H](CCC[C@H](C(=O)O)N)NC(=O)O
InChI 
InChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1
InChIKey 
HUCJTZSCCQLPOD-QYNIQEEDSA-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
PF00691

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_03264.

PDB 6

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)