Ligand profile

ZINC22474816

Virtual-screening candidate from ZINC.

Bound to: VK055_1046 — feaB

Via homolog UniProt P30837 Formula C₂₃H₃₁N₇O₅
Tanimoto 0.80
Mol. weight 485.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22474816
UniProt (similar protein)
P30837
Tanimoto
0.797
Target protein
VK055_1046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.55 Da
LogP (Crippen) -0.68
H-bond donors 0
H-bond acceptors 11
TPSA 110.98 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 35
Fraction sp³ C 0.57
Formula C₂₃H₃₁N₇O₅

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 111.0
  • −1 ≤ LogP ≤ 5 -0.68
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 485.5
  • LogP ≤ 5 -0.68
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 11
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 111.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChI 
InChI=1S/C23H31N7O5/c1-25-20-19(22(32)26(2)23(25)33)30(10-7-27-11-14-34-15-12-27)18(24-20)16-28-5-8-29(9-6-28)21(31)17-4-3-13-35-17/h3-4,13H,5-12,14-16H2,1-2H3
InChIKey 
DRWGHUSFGABLOF-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
3SR
Homolog
P30837

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_1046.

PDB 2

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

Ligand PDB entry

ChEMBL 17

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)