Ligand profile

ZINC1674499

Virtual-screening candidate from ZINC.

Bound to: VK055_1905 — major Facilitator Superfamily protein

Via homolog UniProt O43826 Formula C₂₁H₂₄O₇
Tanimoto 0.54
Mol. weight 388.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1674499
UniProt (similar protein)
O43826
Tanimoto
0.538
Target protein
VK055_1905

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.42 Da
LogP (Crippen) 3.65
H-bond donors 1
H-bond acceptors 7
TPSA 91.29 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.33
Formula C₂₁H₂₄O₇

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 91.3
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.4
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 91.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C)c2OC)c(C)c1O
InChI 
InChI=1S/C21H24O7/c1-10-9-15(12(3)18(22)16(10)20(23)27-7)28-21(24)17-11(2)8-14(25-5)13(4)19(17)26-6/h8-9,22H,1-7H3
InChIKey 
WVDQDUDKODKATA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3218303
Homolog
O43826

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_1905.

ChEMBL 7

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 13

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)