Ligand profile

ZINC14362

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₁₀H₆INO₂
Tanimoto 0.75
Mol. weight 299.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14362
UniProt (similar protein)
Q03555
Tanimoto
0.750
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.07 Da
LogP (Crippen) 1.72
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₁₀H₆INO₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 37.4
  • −1 ≤ LogP ≤ 5 1.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.1
  • LogP ≤ 5 1.72
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1c1ccc(I)cc1
InChI 
InChI=1S/C10H6INO2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H
InChIKey 
GIXQASIEVHMYQH-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
3F7
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)