Ligand profile

UM2

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

Bound to: VK055_5121 — amino acid adenylation domain protein

Via homolog PDB 5du9 UniProt Q9Z4X6 Formula C₇H₁₆N₂O
Mol. weight 144.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UM2
PDB
5du9
UniProt (similar protein)
Q9Z4X6
Target protein
VK055_5121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 144.22 Da
LogP (Crippen) 0.25
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 0.86
Formula C₇H₁₆N₂O

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 55.1
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 144.2
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNC(=O)[C@H](C)N
InChI 
InChI=1S/C7H16N2O/c1-3-4-5-9-7(10)6(2)8/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKey 
XXYQJGUBGFEJMV-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
PF00668

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_5121.

PDB 14

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)