Ligand profile

ZINC13182184

Virtual-screening candidate from ZINC.

Bound to: VK055_5034 — UDP-galactopyranose mutase

Via homolog UniProt Q6NER4 Formula C₁₆H₁₁FN₄O₂S₂
Tanimoto 0.66
Mol. weight 374.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13182184
UniProt (similar protein)
Q6NER4
Tanimoto
0.656
Target protein
VK055_5034

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.42 Da
LogP (Crippen) 3.35
H-bond donors 1
H-bond acceptors 7
TPSA 80.37 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.12
Formula C₁₆H₁₁FN₄O₂S₂

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 80.4
  • −1 ≤ LogP ≤ 5 3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.4
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@H]1Sc2nnc(-c3ccccc3F)n2N=C1c1cccs1
InChI 
InChI=1S/C16H11FN4O2S2/c17-10-5-2-1-4-9(10)15-18-19-16-21(15)20-14(11-6-3-7-24-11)12(25-16)8-13(22)23/h1-7,12H,8H2,(H,22,23)/t12-/m1/s1
InChIKey 
BXDDQLINELOTIC-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
40K
Homolog
Q6NER4

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_5034.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)