Ligand profile

CHEMBL1509377

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₂₅H₂₅ClN₄O₅
pchembl 6.45 ~354.8 nM
Mol. weight 496.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1509377
UniProt (similar protein)
P27695
pchembl
6.450 (~354.8 nM)
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.95 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 6
TPSA 123.32 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 35
Fraction sp³ C 0.28
Formula C₂₅H₂₅ClN₄O₅

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 123.3
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 497.0
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 123.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChI 
InChI=1S/C25H25ClN4O5/c1-15(2)24(33)28-18-5-3-4-16(10-18)20-11-25(35-29-20)12-21(23(27)32)30(14-25)22(31)13-34-19-8-6-17(26)7-9-19/h3-10,21H,1,11-14H2,2H3,(H2,27,32)(H,28,33)/t21-,25?/m1/s1
InChIKey 
SSSGETUBQMNOFY-JGKWMGOWSA-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)