Ligand profile

CNA

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

Bound to: VK055_1346 — hypothetical protein

Via homolog PDB 4g1c UniProt Q9NXA8 Formula C₂₂H₃₀N₇O₁₃P₂⁺
Mol. weight 662.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CNA
PDB
4g1c
UniProt (similar protein)
Q9NXA8
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 662.47 Da
LogP (Crippen) -2.35
H-bond donors 8
H-bond acceptors 16
TPSA 309.03 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 44
Fraction sp³ C 0.50
Formula C₂₂H₃₀N₇O₁₃P₂⁺

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 309.0
  • −1 ≤ LogP ≤ 5 -2.35
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 662.5
  • LogP ≤ 5 -2.35
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 309.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N
InChI 
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChIKey 
DGPLSUKWXXSBCU-VGXGLJSLSA-O

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
PF02146

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_1346.

PDB 20

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

Ligand PDB entry

ChEMBL 85

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)