Ligand profile

ZINC2387138

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₆H₂₀N₂O₇
Tanimoto 1.00
Mol. weight 352.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2387138
UniProt (similar protein)
Q03555
Tanimoto
1.000
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.34 Da
LogP (Crippen) -1.11
H-bond donors 0
H-bond acceptors 7
TPSA 102.45 Ų
Rotatable bonds 12
Aromatic rings 0 / 2
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₆H₂₀N₂O₇

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 102.4
  • −1 ≤ LogP ≤ 5 -1.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.3
  • LogP ≤ 5 -1.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 102.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCOCCOCCN1C(=O)C=CC1=O
InChI 
InChI=1S/C16H20N2O7/c19-13-1-2-14(20)17(13)5-7-23-9-11-25-12-10-24-8-6-18-15(21)3-4-16(18)22/h1-4H,5-12H2
InChIKey 
OYRSKXCXEFLTEY-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)