Ligand profile

ZINC54659994

Virtual-screening candidate from ZINC.

Bound to: VK055_4003 — urease, alpha subunit

Via homolog UniProt P69996 Formula C₁₆H₁₇N₅O₂S
Tanimoto 0.65
Mol. weight 343.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC54659994
UniProt (similar protein)
P69996
Tanimoto
0.647
Target protein
VK055_4003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.41 Da
LogP (Crippen) 2.91
H-bond donors 1
H-bond acceptors 7
TPSA 85.84 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.25
Formula C₁₆H₁₇N₅O₂S

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 85.8
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.4
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2nc(C)no2)c1
InChI 
InChI=1S/C16H17N5O2S/c1-10-6-11(2)8-13(7-10)21-5-4-17-16(21)24-9-14(22)19-15-18-12(3)20-23-15/h4-8H,9H2,1-3H3,(H,18,19,20,22)
InChIKey 
NQLHJEPSFXKVKU-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
DJM
Homolog
P69996

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_4003.

PDB 9

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)