Ligand profile

ZINC408650

Virtual-screening candidate from ZINC.

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog UniProt P0A6I6 Formula C₂₁H₂₁N₃O₂
Tanimoto 0.67
Mol. weight 347.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC408650
UniProt (similar protein)
P0A6I6
Tanimoto
0.673
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.42 Da
LogP (Crippen) 3.56
H-bond donors 3
H-bond acceptors 2
TPSA 69.91 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.19
Formula C₂₁H₂₁N₃O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 69.9
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 347.4
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 69.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2[nH]cc(CCNC(=O)Cc3c[nH]c4ccccc34)c2c1
InChI 
InChI=1S/C21H21N3O2/c1-26-16-6-7-20-18(11-16)14(12-23-20)8-9-22-21(25)10-15-13-24-19-5-3-2-4-17(15)19/h2-7,11-13,23-24H,8-10H2,1H3,(H,22,25)
InChIKey 
KRYKYFSLBYAUQN-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)