Ligand profile

ZINC2326668

Virtual-screening candidate from ZINC.

Bound to: VK055_0557 — 1-pyrroline dehydrogenase

Via homolog UniProt O94788 Formula C₂₄H₃₄N₆O₄
Tanimoto 0.80
Mol. weight 470.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2326668
UniProt (similar protein)
O94788
Tanimoto
0.797
Target protein
VK055_0557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.57 Da
LogP (Crippen) 1.96
H-bond donors 0
H-bond acceptors 9
TPSA 98.51 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.58
Formula C₂₄H₃₄N₆O₄

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 1.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.6
  • LogP ≤ 5 1.96
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 98.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChI 
InChI=1S/C24H34N6O4/c1-4-5-6-7-8-11-30-19(25-21-20(30)23(32)27(3)24(33)26(21)2)17-28-12-14-29(15-13-28)22(31)18-10-9-16-34-18/h9-10,16H,4-8,11-15,17H2,1-3H3
InChIKey 
UUSILOCDBOORLN-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
O94788

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_0557.

PDB 13

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

Ligand PDB entry

ChEMBL 54

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)