Binder profile

ZINC390823133

Virtual-screening candidate from ZINC.

Bound to: PA5514 — beta-lactamase

Via homolog UniProt I6YCI1 C14H22N4O5S2
Tanimoto 0.55
Mol. weight 390.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC390823133
UniProt (similar protein)
I6YCI1
Tanimoto
0.551
Target protein
PA5514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.49 Da
LogP (Crippen) -0.96
H-bond donors 4
H-bond acceptors 6
TPSA 141.83 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 25
Fraction sp³ C 0.71
Formula C14H22N4O5S2

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 390.5
  • LogP ≤ 5 -0.96
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 141.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@@H](C)[C@H]12
InChI 
InChI=1S/C14H22N4O5S2/c1-6-10-7(2)13(19)18(10)11(14(20)21)12(6)24-9-3-8(16-5-9)4-17-25(15,22)23/h6-10,16-17H,3-5H2,1-2H3,(H,20,21)(H2,15,22,23)/t6-,7-,8-,9-,10+/m0/s1
InChIKey 
TZWKSYAJPCSFML-BQHMLIOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
4J6
Homolog
I6YCI1

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)