Ligand profile

ZINC585665970

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₄H₂₃NO₇
Tanimoto 0.80
Mol. weight 317.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC585665970
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 317.34 Da
LogP (Crippen) -1.03
H-bond donors 1
H-bond acceptors 7
TPSA 94.53 Ų
Rotatable bonds 14
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 0.71
Formula C₁₄H₂₃NO₇

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 94.5
  • −1 ≤ LogP ≤ 5 -1.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.3
  • LogP ≤ 5 -1.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 94.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCOCCOCCOCCO
InChI 
InChI=1S/C14H23NO7/c16-4-6-20-8-10-22-12-11-21-9-7-19-5-3-15-13(17)1-2-14(15)18/h1-2,16H,3-12H2
InChIKey 
DNTLCLPYCNBCHS-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)