Ligand profile

CHEMBL4780319

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₄₀H₄₈N₈O₁₁
Mol. weight 816.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4780319
UniProt (similar protein)
Q9NXA8
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 816.87 Da
LogP (Crippen) 0.35
H-bond donors 9
H-bond acceptors 11
TPSA 291.02 Ų
Rotatable bonds 22
Aromatic rings 4 / 4
Heavy atoms 59
Fraction sp³ C 0.38
Formula C₄₀H₄₈N₈O₁₁

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 291.0
  • −1 ≤ LogP ≤ 5 0.35
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 816.9
  • LogP ≤ 5 0.35
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 291.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChI 
InChI=1S/C40H48N8O11/c1-23-16-36(54)59-33-19-26(11-12-28(23)33)45-37(55)29(10-6-7-15-42-34(51)13-14-35(52)53)46-40(58)32(21-49)48-38(56)30(17-25-8-4-3-5-9-25)47-39(57)31(44-24(2)50)18-27-20-41-22-43-27/h3-5,8-9,11-12,16,19-20,22,29-32,49H,6-7,10,13-15,17-18,21H2,1-2H3,(H,41,43)(H,42,51)(H,44,50)(H,45,55)(H,46,58)(H,47,57)(H,48,56)(H,52,53)/t29-,30-,31-,32-/m0/s1
InChIKey 
URIGWWCTLNBWKZ-YDPTYEFTSA-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
Activity
Active
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)