Ligand profile

ZINC32592920

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9F663 Formula C₁₃H₁₄N₆OS
Tanimoto 0.98
Mol. weight 302.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32592920
UniProt (similar protein)
Q9F663
Tanimoto
0.978
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.36 Da
LogP (Crippen) 1.29
H-bond donors 1
H-bond acceptors 7
TPSA 89.35 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 21
Fraction sp³ C 0.46
Formula C₁₃H₁₄N₆OS

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 1.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.4
  • LogP ≤ 5 1.29
  • 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)CCCCC3
InChI 
InChI=1S/C13H14N6OS/c20-13-11-8-4-2-1-3-5-9(8)21-12(11)14-7-19(13)6-10-15-17-18-16-10/h7H,1-6H2,(H,15,16,17,18)
InChIKey 
IWUNWBQZYNZIPO-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
1CE
Homolog
Q9F663

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 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)