Ligand profile

ZINC230833805

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₄H₂₁NO₈
Tanimoto 0.71
Mol. weight 331.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC230833805
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 331.32 Da
LogP (Crippen) -0.94
H-bond donors 1
H-bond acceptors 7
TPSA 111.60 Ų
Rotatable bonds 14
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 0.64
Formula C₁₄H₂₁NO₈

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 111.6
  • −1 ≤ LogP ≤ 5 -0.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.3
  • LogP ≤ 5 -0.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 111.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COCCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C14H21NO8/c16-12-1-2-13(17)15(12)3-4-20-5-6-21-7-8-22-9-10-23-11-14(18)19/h1-2H,3-11H2,(H,18,19)
InChIKey 
IBIJGYJSVGSTQS-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)