Ligand profile

ZINC20519601

Virtual-screening candidate from ZINC.

Bound to: VK055_1046 — feaB

Via homolog UniProt P30837 Formula C₂₁H₂₈N₆O₄
Tanimoto 0.81
Mol. weight 428.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20519601
UniProt (similar protein)
P30837
Tanimoto
0.810
Target protein
VK055_1046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.49 Da
LogP (Crippen) 0.78
H-bond donors 0
H-bond acceptors 9
TPSA 98.51 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.52
Formula C₂₁H₂₈N₆O₄

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 98.5
  • −1 ≤ LogP ≤ 5 0.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 0.78
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 98.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChI 
InChI=1S/C21H28N6O4/c1-4-5-8-27-16(22-18-17(27)20(29)24(3)21(30)23(18)2)14-25-9-11-26(12-10-25)19(28)15-7-6-13-31-15/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKey 
OMSMJYPZMSWJQO-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)