Ligand profile

U17

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

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog PDB 2ggb UniProt P0AE18 Formula C₁₇H₃₃N₃O₆
Mol. weight 375.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
U17
PDB
2ggb
UniProt (similar protein)
P0AE18
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.47 Da
LogP (Crippen) -0.95
H-bond donors 5
H-bond acceptors 7
TPSA 150.98 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.82
Formula C₁₇H₃₃N₃O₆

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 151.0
  • −1 ≤ LogP ≤ 5 -0.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.5
  • LogP ≤ 5 -0.95
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 151.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC)O)N
InChI 
InChI=1S/C17H33N3O6/c1-5-6-7-11(18)14(22)16(24)20-13(9-21)15(23)19-12(8-10(2)3)17(25)26-4/h10-14,21-22H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12+,13+,14+/m1/s1
InChIKey 
ZERLQNOHSLWIIV-RFGFWPKPSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00557

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_2384.

PDB 45

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

Ligand PDB entry

ChEMBL 100

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)