Ligand profile

ZINC4096292

Virtual-screening candidate from ZINC.

Bound to: KP13_01778 — D,D-heptose 1,7-bisphosphate phosphatase

Via homolog UniProt P63228 Formula C₆H₁₁O₁₀P
Tanimoto 0.50
Mol. weight 274.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4096292
UniProt (similar protein)
P63228
Tanimoto
0.500
Target protein
KP13_01778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.12 Da
LogP (Crippen) -3.01
H-bond donors 6
H-bond acceptors 7
TPSA 173.98 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₆H₁₁O₁₀P

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 174.0
  • −1 ≤ LogP ≤ 5 -3.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 274.1
  • LogP ≤ 5 -3.01
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 174.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1
InChIKey 
AIQDYKMWENWVQJ-DTEWXJGMSA-N

Provenance

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

Method
LigQ sequence
Query
GMB
Homolog
P63228

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_01778.

PDB 1

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

Ligand PDB entry

ZINC 19

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

Compound Similarity (Tanimoto)