Ligand profile

ZINC584567150

Virtual-screening candidate from ZINC.

Bound to: KP13_00697 — Penicillin-binding protein 1A

Via homolog UniProt Q04707 Formula C₁₆H₂₁N₃O₄S₂
Tanimoto 0.54
Mol. weight 383.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC584567150
UniProt (similar protein)
Q04707
Tanimoto
0.536
Target protein
KP13_00697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.50 Da
LogP (Crippen) 0.66
H-bond donors 2
H-bond acceptors 7
TPSA 93.44 Ų
Rotatable bonds 4
Aromatic rings 0 / 4
Heavy atoms 25
Fraction sp³ C 0.69
Formula C₁₆H₂₁N₃O₄S₂

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 93.4
  • −1 ≤ LogP ≤ 5 0.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.5
  • LogP ≤ 5 0.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1C(SC2CN(C3=NCCS3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
InChI 
InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8+,10+,11+/m0/s1
InChIKey 
GXXLUDOKHXEFBQ-SCVMZPAESA-N

Provenance

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

Method
LigQ nearest_k
Query
TEB
Homolog
Q04707

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_00697.

PDB 11

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

Ligand PDB entry

ChEMBL 7

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)