Ligand profile

ZINC15780735

Virtual-screening candidate from ZINC.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₂₂H₂₃NO₅S₂
Tanimoto 0.90
Mol. weight 445.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15780735
UniProt (similar protein)
P07378
Tanimoto
0.900
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.56 Da
LogP (Crippen) 3.64
H-bond donors 1
H-bond acceptors 6
TPSA 81.70 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.23
Formula C₂₂H₂₃NO₅S₂

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 81.7
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.6
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 81.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChI 
InChI=1S/C22H23NO5S2/c1-27-17-7-5-16(6-8-17)14-22(24)23-15-21(20-4-3-13-29-20)30(25,26)19-11-9-18(28-2)10-12-19/h3-13,21H,14-15H2,1-2H3,(H,23,24)/t21-/m1/s1
InChIKey 
HMWUGSATOPSXLM-OAQYLSRUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1551368
Homolog
P07378

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_4127.

PDB 4

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)