Ligand profile

ZINC19898608

Virtual-screening candidate from ZINC.

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog UniProt P49327 Formula C₂₁H₂₃N₃O₅S₂
Tanimoto 0.72
Mol. weight 461.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19898608
UniProt (similar protein)
P49327
Tanimoto
0.722
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.57 Da
LogP (Crippen) 3.48
H-bond donors 1
H-bond acceptors 7
TPSA 97.83 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.24
Formula C₂₁H₂₃N₃O₅S₂

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 97.8
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 461.6
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 97.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1
InChI 
InChI=1S/C21H23N3O5S2/c1-14(29-17-9-7-16(28-4)8-10-17)20(25)23-21-22-19(13-30-21)15-5-11-18(12-6-15)31(26,27)24(2)3/h5-14H,1-4H3,(H,22,23,25)/t14-/m0/s1
InChIKey 
BIYGAIHGUGJEIH-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3181789
Homolog
P49327

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_1250.

PDB 15

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

Ligand PDB entry

ChEMBL 100

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)