Ligand profile

CHEMBL331090

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q46991 Formula C₁₃H₁₁N₄NaO₃S
pchembl 7.55 ~28.2 nM
Mol. weight 326.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL331090
UniProt (similar protein)
Q46991
pchembl
7.550 (~28.2 nM)
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.31 Da
LogP (Crippen) -4.12
H-bond donors 1
H-bond acceptors 7
TPSA 90.29 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 22
Fraction sp³ C 0.31
Formula C₁₃H₁₁N₄NaO₃S

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 90.3
  • −1 ≤ LogP ≤ 5 -4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.3
  • LogP ≤ 5 -4.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 90.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N12.[Na+]
InChI 
InChI=1S/C13H12N4O3S.Na/c18-11-8(12-17(11)9(6-21-12)13(19)20)3-7-4-15-10-5-14-1-2-16(7)10;/h3-4,6,12,14H,1-2,5H2,(H,19,20);/q;+1/p-1/b8-3-;/t12-;/m1./s1
InChIKey 
RZGBEMBTQHROPS-ZDFSRXSCSA-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)