Ligand profile

CHEMBL1333622

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4925 — apurinic endonuclease family protein

Via homolog UniProt P0A6C1 Formula C₂₁H₂₉NO₇
pchembl 8.55 ~2.8 nM
Mol. weight 407.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1333622
UniProt (similar protein)
P0A6C1
pchembl
8.550 (~2.8 nM)
Target protein
VK055_4925

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.46 Da
LogP (Crippen) 0.96
H-bond donors 5
H-bond acceptors 6
TPSA 138.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 29
Fraction sp³ C 0.62
Formula C₂₁H₂₉NO₇

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 138.5
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.5
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 138.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCC23CCCC[C@H]2C1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChI 
InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,16?,17?;/m0./s1
InChIKey 
RWTWIZDKEIWLKQ-UQHHGKDMSA-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)