Binder profile

ZINC136922

Virtual-screening candidate from ZINC.

Bound to: PA4235 — bacterioferritin

Via homolog UniProt Q9HY79 C20H14N2O3

Tanimoto 0.59

Mol. weight 330.34 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC136922
UniProt (similar protein): Q9HY79
Tanimoto: 0.587
Target protein: PA4235

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.34 Da

LogP (Crippen) 2.90

H-bond donors 2

H-bond acceptors 3

TPSA 75.27 Å²

Rotatable bonds 3

Aromatic rings 3 / 4

Heavy atoms 25

Fraction sp³ C 0.05

Formula C20H14N2O3

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.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 330.3
LogP ≤ 5 2.90
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 75.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(Cc1cccc2ccccc12)Nc1cccc2c1C(=O)NC2=O

InChI

InChI=1S/C20H14N2O3/c23-17(11-13-7-3-6-12-5-1-2-8-14(12)13)21-16-10-4-9-15-18(16)20(25)22-19(15)24/h1-10H,11H2,(H,21,23)(H,22,24,25)

InChIKey

WTMDERKPVCVBGV-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: KTM
Homolog: Q9HY79

External resources

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

ZINC ZINC15 ZINC136922 →
ZINC ZINC20 ZINC136922 →
UniProt UniProt Q9HY79 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC136922”) →

Other binders for this protein

Quick navigation to other ligands bound to PA4235.

PDB 11

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)