Ligand profile

ZINC4202772

Virtual-screening candidate from ZINC.

Bound to: VK055_3095 — uroporphyrinogen decarboxylase

Via homolog UniProt P06132 Formula C₁₀H₁₃NO₄
Tanimoto 0.51
Mol. weight 211.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4202772
UniProt (similar protein)
P06132
Tanimoto
0.514
Target protein
VK055_3095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.22 Da
LogP (Crippen) 1.35
H-bond donors 3
H-bond acceptors 2
TPSA 90.39 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.40
Formula C₁₀H₁₃NO₄

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 90.4
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.2
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 90.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]c(C(=O)O)c(C)c1CCC(=O)O
InChI 
InChI=1S/C10H13NO4/c1-5-7(3-4-8(12)13)6(2)11-9(5)10(14)15/h11H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKey 
ZFENDBDQFFFJTK-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
1CP
Homolog
P06132

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_3095.

PDB 3

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

Ligand PDB entry