Ligand profile

ZINC33968826

Virtual-screening candidate from ZINC.

Bound to: KP13_02898 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase, alpha subunit

Via homolog UniProt P26284 Formula C₁₈H₂₅NO₃S

Tanimoto 0.56

Mol. weight 335.47 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC33968826
UniProt (similar protein): P26284
Tanimoto: 0.564
Target protein: KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.47 Da

LogP (Crippen) 3.88

H-bond donors 2

H-bond acceptors 4

TPSA 66.40 Å²

Rotatable bonds 2

Aromatic rings 1 / 2

Heavy atoms 23

Fraction sp³ C 0.56

Formula C₁₈H₂₅NO₃S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 66.4
−1 ≤ LogP ≤ 5 3.88

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 335.5
LogP ≤ 5 3.88
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 66.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)c1cc(C[C@@H]2SC(=O)NC2=O)cc(C(C)(C)C)c1O

InChI

InChI=1S/C18H25NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-8,13,20H,9H2,1-6H3,(H,19,21,22)/t13-/m0/s1

InChIKey

QDYYSPGKYXWGSL-ZDUSSCGKSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL1061
Homolog: P26284

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC33968826 →
ZINC ZINC20 ZINC33968826 →
UniProt UniProt P26284 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC33968826”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02898.

PDB 7

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

Ligand PDB entry

ChEMBL 16

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)