Ligand profile

CHEMBL4514624

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1980 — HAD ATPase, P-type, IC family protein

Via homolog UniProt P16615 Formula C₃₃H₅₀O₁₁
pchembl 8.89 ~1.3 nM
Mol. weight 622.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4514624
UniProt (similar protein)
P16615
pchembl
8.890 (~1.3 nM)
Target protein
VK055_1980

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 622.75 Da
LogP (Crippen) 3.24
H-bond donors 3
H-bond acceptors 11
TPSA 142.37 Ų
Rotatable bonds 8
Aromatic rings 0 / 4
Heavy atoms 44
Fraction sp³ C 0.67
Formula C₃₃H₅₀O₁₁

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 142.4
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 622.8
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 142.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
InChI 
InChI=1S/C33H50O11/c1-7-8-10-20(2)17-27-26-14-13-24(43-44-26)16-21(3)15-22(4)25(38-5)12-9-11-23(18-29(35)41-27)40-33-31(37)32(39-6)30(36)28(19-34)42-33/h7-9,11,13-15,17,21,23-28,30-34,36-37H,10,12,16,18-19H2,1-6H3/b8-7+,11-9+,20-17-,22-15+/t21-,23-,24-,25+,26-,27+,28-,30-,31-,32+,33-/m1/s1
InChIKey 
CQLLFSOVOHCWRU-SZIPKRNLSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00122' 'PF00690

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_1980.

PDB 6

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

Ligand PDB entry

ChEMBL 4

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)