Ligand profile

ZINC96299624

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₂H₁₉NO₆
Tanimoto 0.80
Mol. weight 273.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96299624
UniProt (similar protein)
Q03555
Tanimoto
0.800
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.28 Da
LogP (Crippen) -1.05
H-bond donors 1
H-bond acceptors 6
TPSA 85.30 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.67
Formula C₁₂H₁₉NO₆

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 85.3
  • −1 ≤ LogP ≤ 5 -1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.3
  • LogP ≤ 5 -1.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 85.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCOCCOCCO
InChI 
InChI=1S/C12H19NO6/c14-4-6-18-8-10-19-9-7-17-5-3-13-11(15)1-2-12(13)16/h1-2,14H,3-10H2
InChIKey 
DAQPEIZPEVDMSB-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)