Ligand profile

ZINC3873037

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9HT86 Formula C₁₄H₂₅N₃O₆S
Tanimoto 0.52
Mol. weight 363.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3873037
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 363.44 Da
LogP (Crippen) -0.79
H-bond donors 6
H-bond acceptors 6
TPSA 158.82 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.71
Formula C₁₄H₂₅N₃O₆S

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 158.8
  • −1 ≤ LogP ≤ 5 -0.79
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 363.4
  • LogP ≤ 5 -0.79
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 158.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
InChIKey 
BYEIJZFKOAXBBV-ATZCPNFKSA-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)