Ligand profile

ZINC15721478

Virtual-screening candidate from ZINC.

Bound to: KP13_01887 — 1,6-anhydro-N-acetylmuramyl-L-alanine amidase ampD

Via homolog UniProt Q9HT86 Formula C₁₄H₂₂N₄O₉
Tanimoto 0.52
Mol. weight 390.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15721478
UniProt (similar protein)
Q9HT86
Tanimoto
0.519
Target protein
KP13_01887

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.35 Da
LogP (Crippen) -3.16
H-bond donors 7
H-bond acceptors 7
TPSA 225.22 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.57
Formula C₁₄H₂₂N₄O₉

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 225.2
  • −1 ≤ LogP ≤ 5 -3.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 390.3
  • LogP ≤ 5 -3.16
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 225.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChI 
InChI=1S/C14H22N4O9/c1-6(14(26)27)17-13(25)8(2-3-10(20)21)18-9(19)5-16-12(24)7(15)4-11(22)23/h6-8H,2-5,15H2,1H3,(H,16,24)(H,17,25)(H,18,19)(H,20,21)(H,22,23)(H,26,27)/t6-,7-,8-/m0/s1
InChIKey 
HZHXMUPSBUKRBW-FXQIFTODSA-N

Provenance

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

Method
LigQ nearest_k
Query
J0J
Homolog
Q9HT86

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_01887.

PDB 2

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)