Ligand profile

ZINC98091813

Virtual-screening candidate from ZINC.

Bound to: KP13_05440 — Peptide transport periplasmic protein sapA

Via homolog UniProt B8F653 Formula C₁₅H₂₆N₄O₇S
Tanimoto 0.70
Mol. weight 406.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC98091813
UniProt (similar protein)
B8F653
Tanimoto
0.702
Target protein
KP13_05440

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 406.46 Da
LogP (Crippen) -0.94
H-bond donors 5
H-bond acceptors 7
TPSA 179.13 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.67
Formula C₁₅H₂₆N₄O₇S

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 179.1
  • −1 ≤ LogP ≤ 5 -0.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 406.5
  • LogP ≤ 5 -0.94
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 179.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(=O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChI 
InChI=1S/C15H26N4O7S/c1-3-19(4-2)15(26)27-8-10(13(23)17-7-12(21)22)18-11(20)6-5-9(16)14(24)25/h9-10H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10+/m0/s1
InChIKey 
WZXBYDBYBIGAQN-VHSXEESVSA-N

Provenance

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

Method
LigQ nearest_k
Query
GDS
Homolog
B8F653

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_05440.

PDB 5

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)