Ligand profile

F6G

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

Bound to: KP13_03062 — putative metal-dependent phosphohydrolase

Via homolog PDB 6cm2 UniProt Q9Y3Z3 Formula C₈H₁₇N₄O₁₃P₃
Mol. weight 470.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
F6G
PDB
6cm2
UniProt (similar protein)
Q9Y3Z3
Target protein
KP13_03062

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.16 Da
LogP (Crippen) -1.90
H-bond donors 7
H-bond acceptors 11
TPSA 260.00 Ų
Rotatable bonds 8
Aromatic rings 0 / 2
Heavy atoms 28
Fraction sp³ C 0.75
Formula C₈H₁₇N₄O₁₃P₃

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 260.0
  • −1 ≤ LogP ≤ 5 -1.90
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 470.2
  • LogP ≤ 5 -1.90
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 260.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@@H]([C@H](O[C@H]1N2CN=C(NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI 
InChI=1S/C8H17N4O13P3/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(23-6)2-22-27(18,19)25-28(20,21)24-26(15,16)17/h4-6,13H,1-3H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,10,11,14)/t4-,5+,6+/m0/s1
InChIKey 
YEGZZVDXUFGWTE-KVQBGUIXSA-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
PF01966

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03062.

PDB 22

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

Ligand PDB entry

ChEMBL 1

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)