Ligand profile

CHEMBL2374062

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₃₀H₃₄O₁₃
pchembl 6.50 ~316.2 nM
Mol. weight 602.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2374062
UniProt (similar protein)
P0A6C1
pchembl
6.500 (~316.2 nM)
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 602.59 Da
LogP (Crippen) -0.93
H-bond donors 3
H-bond acceptors 13
TPSA 190.95 Ų
Rotatable bonds 2
Aromatic rings 0 / 10
Heavy atoms 43
Fraction sp³ C 0.80
Formula C₃₀H₃₄O₁₃

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 190.9
  • −1 ≤ LogP ≤ 5 -0.93
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 602.6
  • LogP ≤ 5 -0.93
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 190.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)[C@@H]1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C.CC(C)(O)C1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChI 
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6?,7?,8?,9-,13-,14-,15+;6-,7+,8?,9?,10-,13-,14-,15+/m11/s1
InChIKey 
VJKUPQSHOVKBCO-SHBYWDFQSA-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
PF01261

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_4925.

PDB 1

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

Ligand PDB entry

ChEMBL 63

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)