Ligand profile

ZINC11865148

Virtual-screening candidate from ZINC.

Bound to: VK055_1110 — short chain dehydrogenase family protein

Via homolog UniProt O93874 Formula C₁₇H₁₄O₄
Tanimoto 0.79
Mol. weight 282.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11865148
UniProt (similar protein)
O93874
Tanimoto
0.791
Target protein
VK055_1110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.30 Da
LogP (Crippen) 3.48
H-bond donors 1
H-bond acceptors 4
TPSA 59.67 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₇H₁₄O₄

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 59.7
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 59.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2coc3cc(O)cc(C)c3c2=O)cc1
InChI 
InChI=1S/C17H14O4/c1-10-7-12(18)8-15-16(10)17(19)14(9-21-15)11-3-5-13(20-2)6-4-11/h3-9,18H,1-2H3
InChIKey 
UKNAHPHZOVNWLJ-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
QSO
Homolog
O93874

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_1110.

PDB 9

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

Ligand PDB entry

ChEMBL 1

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)