Ligand profile

CHEMBL3970704

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q93LQ9 Formula C₁₈H₂₄N₄O₆S
pchembl 7.07 ~85.1 nM
Mol. weight 424.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3970704
UniProt (similar protein)
Q93LQ9
pchembl
7.070 (~85.1 nM)
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.48 Da
LogP (Crippen) 1.22
H-bond donors 2
H-bond acceptors 6
TPSA 119.49 Ų
Rotatable bonds 6
Aromatic rings 1 / 4
Heavy atoms 29
Fraction sp³ C 0.56
Formula C₁₈H₂₄N₄O₆S

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 119.5
  • −1 ≤ LogP ≤ 5 1.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.5
  • LogP ≤ 5 1.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 119.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(CN2CCCC2)cc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI 
InChI=1S/C18H24N4O6S/c23-17(19-14-5-3-13(4-6-14)11-20-9-1-2-10-20)16-8-7-15-12-21(16)18(24)22(15)28-29(25,26)27/h3-6,15-16H,1-2,7-12H2,(H,19,23)(H,25,26,27)/t15-,16+/m1/s1
InChIKey 
NDYNEXCTYKMDQX-CVEARBPZSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Activity
215015.0
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)