Ligand profile

ZINC20519454

Virtual-screening candidate from ZINC.

Bound to: VK055_1046 — feaB

Via homolog UniProt P30837 Formula C₁₉H₂₃N₇O₅
Tanimoto 0.78
Mol. weight 429.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20519454
UniProt (similar protein)
P30837
Tanimoto
0.781
Target protein
VK055_1046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.44 Da
LogP (Crippen) -1.53
H-bond donors 1
H-bond acceptors 10
TPSA 141.60 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.42
Formula C₁₉H₂₃N₇O₅

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 141.6
  • −1 ≤ LogP ≤ 5 -1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 429.4
  • LogP ≤ 5 -1.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 141.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(N)=O)n(C)c1=O
InChI 
InChI=1S/C19H23N7O5/c1-22-16-15(18(29)23(2)19(22)30)26(10-13(20)27)14(21-16)11-24-5-7-25(8-6-24)17(28)12-4-3-9-31-12/h3-4,9H,5-8,10-11H2,1-2H3,(H2,20,27)
InChIKey 
KBUSQXCSQANXLW-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)