Ligand profile

ZINC4348895

Virtual-screening candidate from ZINC.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt O76290 Formula C₁₇H₁₆O₅
Tanimoto 0.81
Mol. weight 300.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4348895
UniProt (similar protein)
O76290
Tanimoto
0.809
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.31 Da
LogP (Crippen) 3.12
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.24
Formula C₁₇H₁₆O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 76.0
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.3
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@H]2CC(=O)c3c(O)cc(C)cc3O2)cc1O
InChI 
InChI=1S/C17H16O5/c1-9-5-12(19)17-13(20)8-15(22-16(17)6-9)10-3-4-14(21-2)11(18)7-10/h3-7,15,18-19H,8H2,1-2H3/t15-/m1/s1
InChIKey 
LGLTYGYWJYRBBO-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
6JP
Homolog
O76290

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 35

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)