Ligand profile

ZINC1600645

Virtual-screening candidate from ZINC.

Bound to: VK055_2338 — ribonuclease HI

Via homolog UniProt O60930 Formula C₁₉H₂₄O₂
Tanimoto 0.53
Mol. weight 284.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1600645
UniProt (similar protein)
O60930
Tanimoto
0.533
Target protein
VK055_2338

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.40 Da
LogP (Crippen) 4.94
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.37
Formula C₁₉H₂₄O₂

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 40.5
  • −1 ≤ LogP ≤ 5 4.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.4
  • LogP ≤ 5 4.94
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(O)c(Cc2cc(C(C)C)ccc2O)c1
InChI 
InChI=1S/C19H24O2/c1-12(2)14-5-7-18(20)16(9-14)11-17-10-15(13(3)4)6-8-19(17)21/h5-10,12-13,20-21H,11H2,1-4H3
InChIKey 
NMVTULNXHBZVPR-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
JTH
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)