Ligand profile

ZINC13521831

Virtual-screening candidate from ZINC.

Bound to: KP13_03767 — ATP phosphoribosyltransferase

Via homolog UniProt P60757 Formula C₁₀H₁₅N₄O₁₃P₃
Tanimoto 0.60
Mol. weight 492.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13521831
UniProt (similar protein)
P60757
Tanimoto
0.600
Target protein
KP13_03767

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.17 Da
LogP (Crippen) -1.21
H-bond donors 6
H-bond acceptors 13
TPSA 253.11 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₄O₁₃P₃

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 253.1
  • −1 ≤ LogP ≤ 5 -1.21
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 492.2
  • LogP ≤ 5 -1.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 253.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C10H15N4O13P3/c15-7-6(2-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H,20,21)(H,22,23)(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
InChIKey 
IZBXQTSTGHQGKL-FDDDBJFASA-N

Provenance

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

Method
LigQ sequence
Query
PRT
Homolog
P60757

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_03767.

PDB 4

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)