Ligand profile

ZINC13507175

Virtual-screening candidate from ZINC.

Bound to: KP13_03767 — ATP phosphoribosyltransferase

Via homolog UniProt P60757 Formula C₁₂H₁₅N₅O₁₀P₂
Tanimoto 0.66
Mol. weight 451.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13507175
UniProt (similar protein)
P60757
Tanimoto
0.656
Target protein
KP13_03767

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.23 Da
LogP (Crippen) -1.08
H-bond donors 5
H-bond acceptors 12
TPSA 210.99 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.42
Formula C₁₂H₁₅N₅O₁₀P₂

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 211.0
  • −1 ≤ LogP ≤ 5 -1.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 451.2
  • LogP ≤ 5 -1.08
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 211.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C12H15N5O10P2/c18-8-6(3-25-29(23,24)27-28(20,21)22)26-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKey 
OWCTWNCXGDVJGX-WOUKDFQISA-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)