Ligand profile

ZINC39951741

Virtual-screening candidate from ZINC.

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog UniProt P9WIT9 Formula C₉H₁₀INO₂
Tanimoto 0.64
Mol. weight 291.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39951741
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 291.09 Da
LogP (Crippen) 2.12
H-bond donors 1
H-bond acceptors 3
TPSA 38.33 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.22
Formula C₉H₁₀INO₂

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 38.3
  • −1 ≤ LogP ≤ 5 2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.1
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1ccc(C(=O)OC)cc1I
InChI 
InChI=1S/C9H10INO2/c1-11-8-4-3-6(5-7(8)10)9(12)13-2/h3-5,11H,1-2H3
InChIKey 
MMLWRJLRIKPCQU-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)