Ligand profile

CHEMBL5590853

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1486 — putative carrier/transport protein substrate/modulator of FtsH-mediated proteolysis

Via homolog UniProt P55061 Formula C₄₀H₅₉N₃O₈
Mol. weight 709.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5590853
UniProt (similar protein)
P55061
Target protein
VK055_1486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 709.92 Da
LogP (Crippen) 6.10
H-bond donors 4
H-bond acceptors 10
TPSA 167.11 Ų
Rotatable bonds 18
Aromatic rings 0 / 5
Heavy atoms 51
Fraction sp³ C 0.78
Formula C₄₀H₅₉N₃O₈

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 167.1
  • −1 ≤ LogP ≤ 5 6.10
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 709.9
  • LogP ≤ 5 6.10
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 167.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCCC1(CCNC(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]23O)[C@@H]2C(C)(C)[C@]2(OC(=O)CCCCCCCCCCC)C[C@H]4C)N=N1
InChI 
InChI=1S/C40H59N3O8/c1-7-9-11-12-13-14-15-16-17-18-30(45)51-39-24-27(4)38-23-26(3)34(50-35(48)41-21-20-37(42-43-37)19-10-8-2)40(38,49)32(46)28(25-44)22-29(33(38)47)31(39)36(39,5)6/h2,22-23,27,29,31-32,34,44,46,49H,7,9-21,24-25H2,1,3-6H3,(H,41,48)/t27-,29+,31-,32-,34+,38+,39+,40+/m1/s1
InChIKey 
UOWUMQXZQIYTTP-GYRJOOAYSA-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
PF01027

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_1486.

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 9

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

Compound Similarity (Tanimoto)