Ligand profile

ZINC77454983

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9F663 Formula C₁₁H₁₁N₇OS
Tanimoto 0.76
Mol. weight 289.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77454983
UniProt (similar protein)
Q9F663
Tanimoto
0.765
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.32 Da
LogP (Crippen) -0.33
H-bond donors 2
H-bond acceptors 8
TPSA 101.38 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 20
Fraction sp³ C 0.36
Formula C₁₁H₁₁N₇OS

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 101.4
  • −1 ≤ LogP ≤ 5 -0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.3
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 101.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CNCC3
InChI 
InChI=1S/C11H11N7OS/c19-11-9-6-1-2-12-3-7(6)20-10(9)13-5-18(11)4-8-14-16-17-15-8/h5,12H,1-4H2,(H,14,15,16,17)
InChIKey 
IBAAOXAGYNQFBG-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)