Ligand profile

ZINC1783593

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₁₅H₁₈N₂O₄
Tanimoto 0.69
Mol. weight 290.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1783593
UniProt (similar protein)
P0A6I6
Tanimoto
0.686
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.32 Da
LogP (Crippen) 1.70
H-bond donors 3
H-bond acceptors 3
TPSA 91.42 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.33
Formula C₁₅H₁₈N₂O₄

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 91.4
  • −1 ≤ LogP ≤ 5 1.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.3
  • LogP ≤ 5 1.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 91.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2[nH]cc(CCNC(=O)CCC(=O)O)c2c1
InChI 
InChI=1S/C15H18N2O4/c1-21-11-2-3-13-12(8-11)10(9-17-13)6-7-16-14(18)4-5-15(19)20/h2-3,8-9,17H,4-7H2,1H3,(H,16,18)(H,19,20)
InChIKey 
HFHMMAITWIBNLP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
F1V
Homolog
P0A6I6

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)