Ligand profile

ZINC1713868

Virtual-screening candidate from ZINC.

Bound to: KP13_04589 — Coenzyme PQQ synthesis protein B

Via homolog UniProt Q88QV5 Formula C₁₀H₁₂INO₃
Tanimoto 0.50
Mol. weight 321.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1713868
UniProt (similar protein)
Q88QV5
Tanimoto
0.500
Target protein
KP13_04589

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.11 Da
LogP (Crippen) 1.26
H-bond donors 3
H-bond acceptors 3
TPSA 83.55 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.30
Formula C₁₀H₁₂INO₃

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 83.6
  • −1 ≤ LogP ≤ 5 1.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.1
  • LogP ≤ 5 1.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C[C@H](N)C(=O)O)cc(I)c1O
InChI 
InChI=1S/C10H12INO3/c1-5-2-6(3-7(11)9(5)13)4-8(12)10(14)15/h2-3,8,13H,4,12H2,1H3,(H,14,15)/t8-/m0/s1
InChIKey 
PSMHBIGEJVXVAU-QMMMGPOBSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
HKS
Homolog
Q88QV5

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_04589.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 35

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)