Ligand profile

ZINC13377064

Virtual-screening candidate from ZINC.

Bound to: KP13_03365 — putative biotin sulfoxide reductase

Via homolog UniProt P80563 Formula C₁₂H₁₀O₄

Tanimoto 0.57

Mol. weight 218.21 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC13377064
UniProt (similar protein): P80563
Tanimoto: 0.571
Target protein: KP13_03365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.21 Da

LogP (Crippen) 2.18

H-bond donors 4

H-bond acceptors 4

TPSA 80.92 Å²

Rotatable bonds 1

Aromatic rings 2 / 2

Heavy atoms 16

Fraction sp³ C 0.00

Formula C₁₂H₁₀O₄

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 80.9
−1 ≤ LogP ≤ 5 2.18

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 218.2
LogP ≤ 5 2.18
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 80.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Oc1cccc(O)c1-c1c(O)cccc1O

InChI

InChI=1S/C12H10O4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6,13-16H

InChIKey

HXBBWWNXODCSPT-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: PYG
Homolog: P80563

External resources

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

ZINC ZINC15 ZINC13377064 →
ZINC ZINC20 ZINC13377064 →
UniProt UniProt P80563 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC13377064”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03365.

PDB 13

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

Ligand PDB entry

ZINC 44

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

Compound Similarity (Tanimoto)