Ligand profile

ZINC253499746

Virtual-screening candidate from ZINC.

Bound to: VK055_2170 — FAD binding domain protein

Via homolog UniProt Q9RA02 Formula C₂₀H₂₆O

Tanimoto 0.79

Mol. weight 282.43 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC253499746
UniProt (similar protein): Q9RA02
Tanimoto: 0.791
Target protein: VK055_2170

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.43 Da

LogP (Crippen) 4.85

H-bond donors 0

H-bond acceptors 1

TPSA 17.07 Å²

Rotatable bonds 0

Aromatic rings 0 / 4

Heavy atoms 21

Fraction sp³ C 0.65

Formula C₂₀H₂₆O

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 17.1
−1 ≤ LogP ≤ 5 4.85

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 282.4
LogP ≤ 5 4.85
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 1

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 17.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12

InChI

InChI=1S/C20H26O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,10,12,15-17H,1,4-7,9,11H2,2-3H3/t15-,16+,17-,19-,20-/m0/s1

InChIKey

MYVNEGIKJOXOIB-VYMYIBDJSA-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 ZINC253499746 →
ZINC ZINC20 ZINC253499746 →
UniProt UniProt Q9RA02 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC253499746”) →

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)