Ligand profile

ZINC254071261

Virtual-screening candidate from ZINC.

Bound to: VK055_2170 — FAD binding domain protein

Via homolog UniProt Q9RA02 Formula C₁₉H₂₂O₃

Tanimoto 0.67

Mol. weight 298.38 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC254071261
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 298.38 Da

LogP (Crippen) 3.04

H-bond donors 0

H-bond acceptors 3

TPSA 51.21 Å²

Rotatable bonds 0

Aromatic rings 0 / 4

Heavy atoms 22

Fraction sp³ C 0.63

Formula C₁₉H₂₂O₃

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 51.2
−1 ≤ LogP ≤ 5 3.04

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 298.4
LogP ≤ 5 3.04
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 51.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)C(=O)CC[C@H]12

InChI

InChI=1S/C19H22O3/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/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18+,19-/m1/s1

InChIKey

RZACPWSZIQKVDY-CSJNCLCHSA-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 ZINC254071261 →
ZINC ZINC20 ZINC254071261 →
UniProt UniProt Q9RA02 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC254071261”) →

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)