Ligand profile

ZINC205346095

Virtual-screening candidate from ZINC.

Bound to: KP13_00870 — GMP synthase

Via homolog UniProt Q8IJR9 Formula C₉H₁₂N₃O₁₁P
Tanimoto 0.52
Mol. weight 369.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC205346095
UniProt (similar protein)
Q8IJR9
Tanimoto
0.525
Target protein
KP13_00870

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.18 Da
LogP (Crippen) -2.83
H-bond donors 5
H-bond acceptors 10
TPSA 214.45 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.56
Formula C₉H₁₂N₃O₁₁P

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 214.4
  • −1 ≤ LogP ≤ 5 -2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.2
  • LogP ≤ 5 -2.83
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 214.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]
InChI 
InChI=1S/C9H12N3O11P/c13-5-4(2-22-24(19,20)21)23-8(6(5)14)11-1-3(12(17)18)7(15)10-9(11)16/h1,4-6,8,13-14H,2H2,(H,10,15,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
InChIKey 
HXXCOPAUDCGLQO-UAKXSSHOSA-N

Provenance

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

Method
LigQ nearest_k
Query
XMP
Homolog
Q8IJR9

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_00870.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)