Ligand profile

ZINC20518480

Virtual-screening candidate from ZINC.

Bound to: VK055_0557 — 1-pyrroline dehydrogenase

Via homolog UniProt O94788 Formula C₂₆H₃₀N₆O₄
Tanimoto 0.81
Mol. weight 490.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20518480
UniProt (similar protein)
O94788
Tanimoto
0.809
Target protein
VK055_0557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.56 Da
LogP (Crippen) 1.65
H-bond donors 0
H-bond acceptors 9
TPSA 98.51 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.38
Formula C₂₆H₃₀N₆O₄

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 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 490.6
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C)c(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChI 
InChI=1S/C26H30N6O4/c1-17-7-8-18(2)19(14-17)15-32-21(27-23-22(32)25(34)29(4)26(35)28(23)3)16-30-9-11-31(12-10-30)24(33)20-6-5-13-36-20/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKey 
JKSDPXTUYMTMCA-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
CHEMBL3416557
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)