Ligand profile

8GT

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

Bound to: VK055_4932 — GTP cyclohydrolase I

Via homolog PDB 6z80 UniProt P30793 Formula C₁₀H₁₆N₅O₁₅P₃
Mol. weight 539.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8GT
PDB
6z80
UniProt (similar protein)
P30793
Target protein
VK055_4932

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 539.18 Da
LogP (Crippen) -3.04
H-bond donors 9
H-bond acceptors 14
TPSA 319.07 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.50
Formula C₁₀H₁₆N₅O₁₅P₃

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 319.1
  • −1 ≤ LogP ≤ 5 -3.04
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 539.2
  • LogP ≤ 5 -3.04
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 319.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1
InChIKey 
JCHLKIQZUXYLPW-UMMCILCDSA-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
PF01227

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_4932.

PDB 4

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)