Ligand profile

CHEMBL1331939

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₃₂H₁₈N₈O₁₂S₄
pchembl 7.30 ~50.1 nM
Mol. weight 834.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1331939
UniProt (similar protein)
P27695
pchembl
7.300 (~50.1 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 834.81 Da
LogP (Crippen) 3.86
H-bond donors 6
H-bond acceptors 14
TPSA 326.40 Ų
Rotatable bonds 4
Aromatic rings 7 / 9
Heavy atoms 56
Fraction sp³ C 0.00
Formula C₃₂H₁₈N₈O₁₂S₄

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 326.4
  • −1 ≤ LogP ≤ 5 3.86
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 834.8
  • LogP ≤ 5 3.86
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 326.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21
InChI 
InChI=1S/C32H18N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
InChIKey 
NUSQOFAKCBLANB-UHFFFAOYSA-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
PF03372

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_1238.

PDB 1

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

Ligand PDB entry

ChEMBL 99

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)