Ligand profile

ZINC4228292

Virtual-screening candidate from ZINC.

Bound to: KP13_00870 — GMP synthase

Via homolog UniProt Q8IJR9 Formula C₁₀H₁₃N₄O₉P
Tanimoto 0.66
Mol. weight 364.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4228292
UniProt (similar protein)
Q8IJR9
Tanimoto
0.661
Target protein
KP13_00870

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.21 Da
LogP (Crippen) -2.86
H-bond donors 6
H-bond acceptors 9
TPSA 199.99 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₄O₉P

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 200.0
  • −1 ≤ LogP ≤ 5 -2.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 364.2
  • LogP ≤ 5 -2.86
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 200.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
InChI 
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
InChIKey 
DCTLYFZHFGENCW-UUOKFMHZSA-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)