Ligand profile

ZINC5898014

Virtual-screening candidate from ZINC.

Bound to: KP13_32248 — Beta-lactamase SHV-12

Via homolog UniProt Q932Y6 Formula C₁₁H₁₅N₃S₂
Tanimoto 1.00
Mol. weight 253.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5898014
UniProt (similar protein)
Q932Y6
Tanimoto
1.000
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.40 Da
LogP (Crippen) 3.40
H-bond donors 1
H-bond acceptors 5
TPSA 30.71 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.45
Formula C₁₁H₁₅N₃S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 30.7
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.4
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 30.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(S)nnc1-c1sccc1C
InChI 
InChI=1S/C11H15N3S2/c1-3-4-6-14-10(12-13-11(14)15)9-8(2)5-7-16-9/h5,7H,3-4,6H2,1-2H3,(H,13,15)
InChIKey 
PSVVSLLPQAWRLG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1606872
Homolog
Q932Y6

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 100

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)