Ligand profile

ZINC100627745

Virtual-screening candidate from ZINC.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9D7Q1 Formula C₂₂H₂₁N₅O₂
Tanimoto 0.83
Mol. weight 387.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100627745
UniProt (similar protein)
Q9D7Q1
Tanimoto
0.833
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 387.44 Da
LogP (Crippen) 2.64
H-bond donors 2
H-bond acceptors 6
TPSA 92.25 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.18
Formula C₂₂H₂₁N₅O₂

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 92.2
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 387.4
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChI 
InChI=1S/C22H21N5O2/c1-3-26-19(23)16(21(28)24-14(2)15-9-5-4-6-10-15)13-17-20(26)25-18-11-7-8-12-27(18)22(17)29/h4-14,23H,3H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKey 
XBBBRIKSBSHYDI-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4549449
Homolog
Q9D7Q1

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_1259.

PDB 5

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)