Ligand profile

ZINC79016605

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₉H₃₁NO₁₀
Tanimoto 0.71
Mol. weight 433.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC79016605
UniProt (similar protein)
Q03555
Tanimoto
0.714
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.45 Da
LogP (Crippen) -0.51
H-bond donors 1
H-bond acceptors 9
TPSA 130.06 Ų
Rotatable bonds 21
Aromatic rings 0 / 1
Heavy atoms 30
Fraction sp³ C 0.74
Formula C₁₉H₃₁NO₁₀

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 130.1
  • −1 ≤ LogP ≤ 5 -0.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.5
  • LogP ≤ 5 -0.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 130.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C19H31NO10/c21-17-1-2-18(22)20(17)4-6-26-8-10-28-12-14-30-16-15-29-13-11-27-9-7-25-5-3-19(23)24/h1-2H,3-16H2,(H,23,24)
InChIKey 
PSTLZOHJZGESFU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
3F8
Homolog
Q03555

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_01986.

PDB 10

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)