Ligand profile

ZINC15415796

Virtual-screening candidate from ZINC.

Bound to: VK055_1868 — penicillin-binding protein 6

Via homolog UniProt P0AEB2 Formula C₁₉H₂₁N₃O₆S
Tanimoto 0.62
Mol. weight 419.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15415796
UniProt (similar protein)
P0AEB2
Tanimoto
0.618
Target protein
VK055_1868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 419.46 Da
LogP (Crippen) 1.73
H-bond donors 4
H-bond acceptors 7
TPSA 141.76 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.37
Formula C₁₉H₂₁N₃O₆S

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 141.8
  • −1 ≤ LogP ≤ 5 1.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 419.5
  • LogP ≤ 5 1.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 141.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C(=O)O)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChI 
InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14+,16+/m1/s1
InChIKey 
JCHZLBSPYSDECZ-YCPHGPKFSA-N

Provenance

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

Method
LigQ sequence
Query
CXV
Homolog
P0AEB2

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1868.

PDB 15

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

Ligand PDB entry

ChEMBL 1

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)