Ligand profile

ZINC33902769

Virtual-screening candidate from ZINC.

Bound to: KP13_03062 — putative metal-dependent phosphohydrolase

Via homolog UniProt Q9Y3Z3 Formula C₁₀H₁₄FN₅O₁₀P₂
Tanimoto 0.98
Mol. weight 445.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33902769
UniProt (similar protein)
Q9Y3Z3
Tanimoto
0.981
Target protein
KP13_03062

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.19 Da
LogP (Crippen) -1.61
H-bond donors 6
H-bond acceptors 12
TPSA 232.60 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.50
Formula C₁₀H₁₄FN₅O₁₀P₂

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 232.6
  • −1 ≤ LogP ≤ 5 -1.61
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 445.2
  • LogP ≤ 5 -1.61
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 232.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C10H14FN5O10P2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey 
ZAHBDWMZWHJOLZ-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
HFD
Homolog
Q9Y3Z3

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_03062.

PDB 23

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)