Ligand profile

CHEMBL5182606

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₀H₄₁N₅O₇S
pchembl 6.47 ~338.8 nM
Mol. weight 615.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5182606
UniProt (similar protein)
Q9NXA8
pchembl
6.470 (~338.8 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 615.75 Da
LogP (Crippen) 3.27
H-bond donors 7
H-bond acceptors 7
TPSA 178.12 Ų
Rotatable bonds 17
Aromatic rings 2 / 2
Heavy atoms 43
Fraction sp³ C 0.43
Formula C₃₀H₄₁N₅O₇S

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 178.1
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 615.8
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 178.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1
InChI 
InChI=1S/C30H41N5O7S/c1-20(2)17-25(35-30(41)42-19-21-9-4-3-5-10-21)28(40)34-24(27(39)33-22-11-8-12-23(36)18-22)13-6-7-15-31-29(43)32-16-14-26(37)38/h3-5,8-12,18,20,24-25,36H,6-7,13-17,19H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)(H,37,38)(H2,31,32,43)/t24-,25-/m0/s1
InChIKey 
NUWIQVUWUPJBNO-DQEYMECFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF02146

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_1346.

PDB 21

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

Ligand PDB entry

ChEMBL 84

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)