Ligand profile

ZINC13513686

Virtual-screening candidate from ZINC.

Bound to: VK055_2170 — FAD binding domain protein

Via homolog UniProt Q9RA02 Formula C₁₉H₂₄O₃

Tanimoto 0.67

Mol. weight 300.40 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC13513686
UniProt (similar protein): Q9RA02
Tanimoto: 0.674
Target protein: VK055_2170

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.40 Da

LogP (Crippen) 2.83

H-bond donors 1

H-bond acceptors 3

TPSA 54.37 Å²

Rotatable bonds 0

Aromatic rings 0 / 4

Heavy atoms 22

Fraction sp³ C 0.68

Formula C₁₉H₂₄O₃

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 54.4
−1 ≤ LogP ≤ 5 2.83

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 300.4
LogP ≤ 5 2.83
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 54.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O

InChI

InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1

InChIKey

ZHOLUHXKCIXGSR-KCZNZURUSA-N

Provenance

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

Method: LigQ nearest_k
Query: ANB
Homolog: Q9RA02

External resources

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

ZINC ZINC15 ZINC13513686 →
ZINC ZINC20 ZINC13513686 →
UniProt UniProt Q9RA02 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC13513686”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2170.

PDB 6

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)