Ligand profile

ZINC100637954

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt A0A059ZFC5 Formula C₇H₁₀O₇
Tanimoto 0.70
Mol. weight 206.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100637954
UniProt (similar protein)
A0A059ZFC5
Tanimoto
0.700
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.15 Da
LogP (Crippen) -2.05
H-bond donors 5
H-bond acceptors 7
TPSA 127.45 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₀O₇

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 127.5
  • −1 ≤ LogP ≤ 5 -2.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.1
  • LogP ≤ 5 -2.05
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 127.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1O[C@H]([C@@H](O)[C@@H](O)CO)C(O)=C1O
InChI 
InChI=1S/C7H10O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-3,6,8-12H,1H2/t2-,3-,6+/m0/s1
InChIKey 
ILBBPBRROBHKQL-SFCRRXBPSA-N

Provenance

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

Method
LigQ nearest_k
Query
ASC
Homolog
A0A059ZFC5

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_3495.

PDB 22

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)