Binder profile

ZINC48047558

Virtual-screening candidate from ZINC.

Bound to: PA5514 — beta-lactamase

Via homolog UniProt Q50H31 C20H20N4O5S
Tanimoto 0.57
Mol. weight 428.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC48047558
UniProt (similar protein)
Q50H31
Tanimoto
0.567
Target protein
PA5514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.47 Da
LogP (Crippen) 1.27
H-bond donors 1
H-bond acceptors 7
TPSA 106.54 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.30
Formula C20H20N4O5S

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 1.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@]1(Cn2ccc(-n3cccc3)c2-n2cccc2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O
InChI 
InChI=1S/C20H20N4O5S/c1-20(17(19(26)27)24-15(25)12-16(24)30(20,28)29)13-23-11-6-14(21-7-2-3-8-21)18(23)22-9-4-5-10-22/h2-11,16-17H,12-13H2,1H3,(H,26,27)/t16-,17-,20+/m0/s1
InChIKey 
ZEQXUNBCAARVKA-ABSDTBQOSA-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.

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)