Ligand profile

ZINC4511492

Virtual-screening candidate from ZINC.

Bound to: KP13_03128 — Beta-lactamase CTX-M-2

Via homolog UniProt Q9L5C7 Formula C₁₁H₁₀N₆OS
Tanimoto 0.96
Mol. weight 274.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4511492
UniProt (similar protein)
Q9L5C7
Tanimoto
0.956
Target protein
KP13_03128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.31 Da
LogP (Crippen) 0.51
H-bond donors 1
H-bond acceptors 7
TPSA 89.35 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 19
Fraction sp³ C 0.36
Formula C₁₁H₁₀N₆OS

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 89.3
  • −1 ≤ LogP ≤ 5 0.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 0.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 89.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCC3
InChI 
InChI=1S/C11H10N6OS/c18-11-9-6-2-1-3-7(6)19-10(9)12-5-17(11)4-8-13-15-16-14-8/h5H,1-4H2,(H,13,14,15,16)
InChIKey 
PROAVBVPCTUUKI-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
1CE
Homolog
Q9L5C7

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_03128.

PDB 52

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

Ligand PDB entry

ChEMBL 6

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)