Ligand profile

25A

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 6m11 UniProt A5H025 Formula C₃₀H₃₈N₁₅O₁₉P₃
Mol. weight 1005.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
25A
PDB
6m11
UniProt (similar protein)
A5H025
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1005.64 Da
LogP (Crippen) -3.50
H-bond donors 11
H-bond acceptors 30
TPSA 495.75 Ų
Rotatable bonds 16
Aromatic rings 6 / 9
Heavy atoms 67
Fraction sp³ C 0.50
Formula C₃₀H₃₈N₁₅O₁₉P₃

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 495.7
  • −1 ≤ LogP ≤ 5 -3.50
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1005.6
  • LogP ≤ 5 -3.50
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 30
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 495.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5ncnc6N)CO[P@@](=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
InChI 
InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKey 
SIIZPVYVXNXXQG-UQTMIEBXSA-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
PF12796

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_3566.

PDB 124

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)