Ligand profile

ZINC39951739

Virtual-screening candidate from ZINC.

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog UniProt P9WIT9 Formula C₁₀H₁₁IO₂
Tanimoto 0.64
Mol. weight 290.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39951739
UniProt (similar protein)
P9WIT9
Tanimoto
0.636
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.10 Da
LogP (Crippen) 2.64
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.30
Formula C₁₀H₁₁IO₂

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 26.3
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.1
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(C(=O)OC)cc1I
InChI 
InChI=1S/C10H11IO2/c1-3-7-4-5-8(6-9(7)11)10(12)13-2/h4-6H,3H2,1-2H3
InChIKey 
JTKHZRNJWHCKFS-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
98T
Homolog
P9WIT9

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2800.

PDB 15

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)