Ligand profile

ZINC13673329

Virtual-screening candidate from ZINC.

Bound to: VK055_3489 — dut

Via homolog UniProt P06968 Formula C₁₆H₁₈N₂O₇S
Tanimoto 0.56
Mol. weight 382.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13673329
UniProt (similar protein)
P06968
Tanimoto
0.556
Target protein
VK055_3489

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.39 Da
LogP (Crippen) -0.10
H-bond donors 2
H-bond acceptors 8
TPSA 127.69 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.38
Formula C₁₆H₁₈N₂O₇S

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 127.7
  • −1 ≤ LogP ≤ 5 -0.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 382.4
  • LogP ≤ 5 -0.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)cc1
InChI 
InChI=1S/C16H18N2O7S/c1-10-2-4-11(5-3-10)26(22,23)24-9-13-12(19)8-15(25-13)18-7-6-14(20)17-16(18)21/h2-7,12-13,15,19H,8-9H2,1H3,(H,17,20,21)/t12-,13+,15+/m0/s1
InChIKey 
CNGFNNCQXVJZDZ-GZBFAFLISA-N

Provenance

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

Method
LigQ sequence
Query
DUP
Homolog
P06968

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_3489.

PDB 1

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)