Ligand profile

ZINC12547709

Virtual-screening candidate from ZINC.

Bound to: VK055_4003 — urease, alpha subunit

Via homolog UniProt P69996 Formula C₁₉H₂₃N₅OS
Tanimoto 0.66
Mol. weight 369.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12547709
UniProt (similar protein)
P69996
Tanimoto
0.660
Target protein
VK055_4003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.49 Da
LogP (Crippen) 3.57
H-bond donors 1
H-bond acceptors 6
TPSA 64.74 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.32
Formula C₁₉H₂₃N₅OS

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 64.7
  • −1 ≤ LogP ≤ 5 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.5
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2c(C)nn(C)c2C)c1
InChI 
InChI=1S/C19H23N5OS/c1-12-8-13(2)10-16(9-12)24-7-6-20-19(24)26-11-17(25)21-18-14(3)22-23(5)15(18)4/h6-10H,11H2,1-5H3,(H,21,25)
InChIKey 
KBFLBUVHNMWQFG-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)