Ligand profile

FMP

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

Bound to: VK055_5132 — AMP nucleosidase

Via homolog PDB 1t8s UniProt P0AE12 Formula C₁₀H₁₄N₅O₇P
Mol. weight 347.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FMP
PDB
1t8s
UniProt (similar protein)
P0AE12
Target protein
VK055_5132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.22 Da
LogP (Crippen) -1.79
H-bond donors 6
H-bond acceptors 9
TPSA 196.93 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₀H₁₄N₅O₇P

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 196.9
  • −1 ≤ LogP ≤ 5 -1.79
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 347.2
  • LogP ≤ 5 -1.79
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 196.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc2c(c(n1)N)[nH]nc2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI 
InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1
InChIKey 
PBAHXXBYQACZMA-KSYZLYKTSA-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
PF01048

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_5132.

ZINC 31

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

Compound Similarity (Tanimoto)