Ligand profile

CHEMBL4290098

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1677 — tyrosine phosphatase family protein

Via homolog UniProt A0A045ISB3 Formula C₄₅H₄₄O₁₁
pchembl 6.70 ~199.5 nM
Mol. weight 760.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4290098
UniProt (similar protein)
A0A045ISB3
pchembl
6.700 (~199.5 nM)
Target protein
VK055_1677

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 760.84 Da
LogP (Crippen) 8.84
H-bond donors 8
H-bond acceptors 11
TPSA 209.12 Ų
Rotatable bonds 9
Aromatic rings 5 / 6
Heavy atoms 56
Fraction sp³ C 0.24
Formula C₄₅H₄₄O₁₁

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 209.1
  • −1 ≤ LogP ≤ 5 8.84
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 760.8
  • LogP ≤ 5 8.84
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 209.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc3O)CC(C)=C[C@H]2c2c(O)cc(O)c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4O)oc23)c1O
InChI 
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m1/s1
InChIKey 
DKBPTKFKCCNXNH-JMBMPLIVSA-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
PF13350

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_1677.

ChEMBL 75

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)