Binder profile

ZINC36411089

Virtual-screening candidate from ZINC.

Bound to: PA5514 — beta-lactamase

Via homolog UniProt Q50H31 C23H22N4O5S

Tanimoto 0.70

Mol. weight 466.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC36411089
UniProt (similar protein): Q50H31
Tanimoto: 0.700
Target protein: PA5514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.52 Da

LogP (Crippen) 1.72

H-bond donors 0

H-bond acceptors 8

TPSA 111.46 Å²

Rotatable bonds 6

Aromatic rings 3 / 5

Heavy atoms 33

Fraction sp³ C 0.30

Formula C23H22N4O5S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 466.5
LogP ≤ 5 1.72
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 111.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@]1(Cn2ccnn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O

InChI

InChI=1S/C23H22N4O5S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)33(23,30)31)22(29)32-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3/t19-,21+,23+/m1/s1

InChIKey

PHGXFQIAGFMIHJ-NWSQWKLXSA-N

Provenance

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

Method: LigQ nearest_k
Query: TAZ
Homolog: Q50H31

External resources

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

ZINC ZINC15 ZINC36411089 →
ZINC ZINC20 ZINC36411089 →
UniProt UniProt Q50H31 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC36411089”) →

Other binders for this protein

Quick navigation to other ligands bound to PA5514.

PDB 7

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 48

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

Compound Similarity (Tanimoto)