Ligand profile

ZINC77273545

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₂H₁₂N₂O₅
Tanimoto 0.95
Mol. weight 264.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77273545
UniProt (similar protein)
Q03555
Tanimoto
0.950
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.24 Da
LogP (Crippen) -1.15
H-bond donors 0
H-bond acceptors 5
TPSA 83.99 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.33
Formula C₁₂H₁₂N₂O₅

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 84.0
  • −1 ≤ LogP ≤ 5 -1.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.2
  • LogP ≤ 5 -1.15
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C12H12N2O5/c15-9-1-2-10(16)13(9)5-7-19-8-6-14-11(17)3-4-12(14)18/h1-4H,5-8H2
InChIKey 
VWGJOEJUQXVFPK-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)