Ligand profile

ZINC2570863

Virtual-screening candidate from ZINC.

Bound to: KP13_04589 — Coenzyme PQQ synthesis protein B

Via homolog UniProt Q88QV5 Formula C₁₁H₁₄N₂O₄S
Tanimoto 0.52
Mol. weight 270.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2570863
UniProt (similar protein)
Q88QV5
Tanimoto
0.523
Target protein
KP13_04589

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.31 Da
LogP (Crippen) 0.85
H-bond donors 4
H-bond acceptors 5
TPSA 112.65 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.27
Formula C₁₁H₁₄N₂O₄S

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 112.6
  • −1 ≤ LogP ≤ 5 0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 0.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1ccc(O)c(SC[C@H](N)C(=O)O)c1
InChI 
InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKey 
LLHICPSCVFRWDT-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
HKS
Homolog
Q88QV5

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_04589.

PDB 2

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)