Ligand profile

ZINC13420409

Virtual-screening candidate from ZINC.

Bound to: VK055_2338 — ribonuclease HI

Via homolog UniProt O60930 Formula C₁₆H₁₅BrO₅
Tanimoto 0.50
Mol. weight 367.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13420409
UniProt (similar protein)
O60930
Tanimoto
0.500
Target protein
VK055_2338

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.20 Da
LogP (Crippen) 3.74
H-bond donors 1
H-bond acceptors 4
TPSA 64.99 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₅BrO₅

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 65.0
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.2
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(COc2ccc(C(=O)O)cc2OC)cc1Br
InChI 
InChI=1S/C16H15BrO5/c1-20-13-5-3-10(7-12(13)17)9-22-14-6-4-11(16(18)19)8-15(14)21-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKey 
JRAHNORYUWPTRB-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
P1Y
Homolog
O60930

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_2338.

PDB 1

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

Ligand PDB entry

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 8

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

Compound Similarity (Tanimoto)