Ligand profile

CHEMBL6678

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32248 — Beta-lactamase SHV-12

Via homolog UniProt P62593 Formula C₁₀H₁₃N₂NaO₇S
pchembl 7.19 ~64.6 nM
Mol. weight 328.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6678
UniProt (similar protein)
P62593
pchembl
7.190 (~64.6 nM)
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.28 Da
LogP (Crippen) -6.29
H-bond donors 1
H-bond acceptors 8
TPSA 136.40 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 21
Fraction sp³ C 0.70
Formula C₁₀H₁₃N₂NaO₇S

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.

  • TPSA ≤ 90 Ų 136.4
  • −1 ≤ LogP ≤ 5 -6.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.3
  • LogP ≤ 5 -6.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 136.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChI 
InChI=1S/C10H14N2O7S.Na/c1-10(4-11-19-2)6(9(15)16)12-7(14)5(3-13)8(12)20(10,17)18;/h4-6,8,13H,3H2,1-2H3,(H,15,16);/q;+1/p-1/b11-4+;/t5-,6+,8-,10+;/m1./s1
InChIKey 
RRLPWVAOADJVLF-UEDLQCFHSA-M

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF13354

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32248.

PDB 44

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

Ligand PDB entry

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)