Binder profile

CTJ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA5514 — beta-lactamase

Via homolog PDB 4x55 UniProt G5DE28 C22H25N6O7S2+
Mol. weight 549.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CTJ
PDB
4x55
UniProt (similar protein)
G5DE28
Target protein
PA5514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 549.61 Da
LogP (Crippen) -0.02
H-bond donors 5
H-bond acceptors 11
TPSA 197.18 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 37
Fraction sp³ C 0.32
Formula C22H25N6O7S2+

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 Fail 2 violations
  • MW ≤ 500 Da 549.6
  • LogP ≤ 5 -0.02
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 197.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
InChI 
InChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1
InChIKey 
BJJNSFSVDFPVPL-QNLDICNMSA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00905

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 6

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 49

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

Compound Similarity (Tanimoto)