Ligand profile

ZINC5759247

Virtual-screening candidate from ZINC.

Bound to: VK055_3568 — dppA

Via homolog UniProt B8F653 Formula C₂₂H₃₂N₄O₇S
Tanimoto 0.62
Mol. weight 496.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5759247
UniProt (similar protein)
B8F653
Tanimoto
0.618
Target protein
VK055_3568

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.59 Da
LogP (Crippen) 0.28
H-bond donors 6
H-bond acceptors 7
TPSA 187.92 Ų
Rotatable bonds 13
Aromatic rings 1 / 1
Heavy atoms 34
Fraction sp³ C 0.50
Formula C₂₂H₃₂N₄O₇S

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 187.9
  • −1 ≤ LogP ≤ 5 0.28
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 496.6
  • LogP ≤ 5 0.28
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 187.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChI 
InChI=1S/C22H32N4O7S/c1-22(2,3)14-6-4-13(5-7-14)19(30)25-12-34-11-16(20(31)24-10-18(28)29)26-17(27)9-8-15(23)21(32)33/h4-7,15-16H,8-12,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,32,33)/t15-,16-/m0/s1
InChIKey 
UJMYXLBESOXARZ-HOTGVXAUSA-N

Provenance

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

Method
LigQ nearest_k
Query
GDS
Homolog
B8F653

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_3568.

PDB 18

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)