Ligand profile

ZINC1857791904

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₀H₃₅NO₁₀
Tanimoto 0.80
Mol. weight 449.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857791904
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 449.50 Da
LogP (Crippen) -0.98
H-bond donors 1
H-bond acceptors 10
TPSA 122.22 Ų
Rotatable bonds 23
Aromatic rings 0 / 1
Heavy atoms 31
Fraction sp³ C 0.80
Formula C₂₀H₃₅NO₁₀

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 122.2
  • −1 ≤ LogP ≤ 5 -0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 -0.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 122.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C20H35NO10/c22-4-6-26-8-10-28-12-14-30-16-18-31-17-15-29-13-11-27-9-7-25-5-3-21-19(23)1-2-20(21)24/h1-2,22H,3-18H2
InChIKey 
ZIBIVFVJWRNGNY-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)