Ligand profile

ZINC257392910

Virtual-screening candidate from ZINC.

Bound to: KP13_00581 — 6-phosphofructokinase

Via homolog UniProt Q2FXM8 Formula C₇H₁₅O₁₀P
Tanimoto 0.91
Mol. weight 290.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257392910
UniProt (similar protein)
Q2FXM8
Tanimoto
0.909
Target protein
KP13_00581

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.16 Da
LogP (Crippen) -3.74
H-bond donors 7
H-bond acceptors 8
TPSA 177.14 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 18
Fraction sp³ C 1.00
Formula C₇H₁₅O₁₀P

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 177.1
  • −1 ≤ LogP ≤ 5 -3.74
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 290.2
  • LogP ≤ 5 -3.74
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 177.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5+,6+,7+/m0/s1
InChIKey 
CBIDVWSRUUODHL-PAMBMQIZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
F6P
Homolog
Q2FXM8

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_00581.

PDB 6

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

Ligand PDB entry

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)