Ligand profile

CHEMBL212478

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_06703 — Carbepenem-hydrolyzing beta-lactamase KPC2

Via homolog UniProt P52663 Formula C₁₄H₁₃N₄NaO₃S
pchembl 7.66 ~21.9 nM
Mol. weight 340.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL212478
UniProt (similar protein)
P52663
pchembl
7.660 (~21.9 nM)
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.34 Da
LogP (Crippen) -3.78
H-bond donors 0
H-bond acceptors 7
TPSA 81.50 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 23
Fraction sp³ C 0.36
Formula C₁₄H₁₃N₄NaO₃S

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 81.5
  • −1 ≤ LogP ≤ 5 -3.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.3
  • LogP ≤ 5 -3.78
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 81.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)nc2C1.[Na+]
InChI 
InChI=1S/C14H14N4O3S.Na/c1-16-2-3-17-5-8(15-11(17)6-16)4-9-12(19)18-10(14(20)21)7-22-13(9)18;/h4-5,7,13H,2-3,6H2,1H3,(H,20,21);/q;+1/p-1/b9-4-;/t13-;/m1./s1
InChIKey 
XREVOTNYKGMPMS-FPJIVHIKSA-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_06703.

PDB 36

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)