Ligand profile

CHEMBL1357760

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₃H₃₂Cl₂N₂O₇
pchembl 6.00 ~1.0 µM
Mol. weight 519.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1357760
UniProt (similar protein)
P27695
pchembl
6.000 (~1.0 µM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 519.42 Da
LogP (Crippen) 2.28
H-bond donors 4
H-bond acceptors 6
TPSA 138.61 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 34
Fraction sp³ C 0.61
Formula C₂₃H₃₂Cl₂N₂O₇

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 138.6
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 519.4
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 138.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChI 
InChI=1S/C19H26Cl2N2O.C4H6O6/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;5-1(3(7)8)2(6)4(9)10/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+;/m1./s1
InChIKey 
DMBKHRMAGYYBJM-URBRKQAFSA-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
Inconclusive
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)