Ligand profile

ZINC217393737

Virtual-screening candidate from ZINC.

Bound to: KP13_04445 — Aryl-alcohol dehydrogenase

Via homolog UniProt P07327 Formula C₁₁H₁₉NO₃S
Tanimoto 0.59
Mol. weight 245.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC217393737
UniProt (similar protein)
P07327
Tanimoto
0.593
Target protein
KP13_04445

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.34 Da
LogP (Crippen) 0.96
H-bond donors 0
H-bond acceptors 3
TPSA 54.45 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.91
Formula C₁₁H₁₉NO₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 54.5
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 54.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CN(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChI 
InChI=1S/C11H19NO3S/c13-9-12(10-4-2-1-3-5-10)11-6-7-16(14,15)8-11/h9-11H,1-8H2/t11-/m1/s1
InChIKey 
DBINYVGCFNPGKN-LLVKDONJSA-N

Provenance

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

Method
LigQ nearest_k
Query
CCB
Homolog
P07327

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_04445.

PDB 7

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)