Ligand profile

F14

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog PDB 6cho UniProt P0A6I6 Formula C₂₁H₂₁N₅O₃
Mol. weight 391.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F14
PDB
6cho
UniProt (similar protein)
P0A6I6
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 391.43 Da
LogP (Crippen) 4.39
H-bond donors 1
H-bond acceptors 8
TPSA 90.63 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.24
Formula C₂₁H₂₁N₅O₃

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 90.6
  • −1 ≤ LogP ≤ 5 4.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 391.4
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2nc(nn2C(=O)C1)N[C@H](C)c3cccc(c3)Oc4ccc(cc4)OC
InChI 
InChI=1S/C21H21N5O3/c1-13-11-19(27)26-21(22-13)24-20(25-26)23-14(2)15-5-4-6-18(12-15)29-17-9-7-16(28-3)8-10-17/h4-10,12,14H,11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKey 
URYYGXLOJAHXGW-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01467

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 21

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)