Ligand profile

SUG

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog PDB 2p8c UniProt Q81IL5 Formula C₁₀H₁₈N₄O₅
Mol. weight 274.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SUG
PDB
2p8c
UniProt (similar protein)
Q81IL5
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.28 Da
LogP (Crippen) -1.32
H-bond donors 6
H-bond acceptors 4
TPSA 165.60 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.60
Formula C₁₀H₁₈N₄O₅

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 165.6
  • −1 ≤ LogP ≤ 5 -1.32
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 -1.32
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 165.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N
InChI 
InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1
InChIKey 
UMOXFSXIFQOWTD-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02746' 'PF13378

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_0608.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)