Ligand profile

ZINC11544195

Virtual-screening candidate from ZINC.

Bound to: VK055_4003 — urease, alpha subunit

Via homolog UniProt P69996 Formula C₂₃H₂₈N₄OS
Tanimoto 0.64
Mol. weight 408.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11544195
UniProt (similar protein)
P69996
Tanimoto
0.642
Target protein
VK055_4003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.57 Da
LogP (Crippen) 4.00
H-bond donors 1
H-bond acceptors 5
TPSA 50.16 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.30
Formula C₂₃H₂₈N₄OS

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 50.2
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.6
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)cc(-n2ccnc2SCC(=O)NC[C@@H](c2ccccc2)N(C)C)c1
InChI 
InChI=1S/C23H28N4OS/c1-17-12-18(2)14-20(13-17)27-11-10-24-23(27)29-16-22(28)25-15-21(26(3)4)19-8-6-5-7-9-19/h5-14,21H,15-16H2,1-4H3,(H,25,28)/t21-/m0/s1
InChIKey 
ZFOQSFSTEKJPQT-NRFANRHFSA-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)