Ligand profile

ZINC3827029

Virtual-screening candidate from ZINC.

Bound to: VK055_2441 — FKBP-type peptidyl-prolyl cis-trans isomerase family protein

Via homolog UniProt Q70YI1 Formula C₂₀H₂₈N₂O₄
Tanimoto 0.56
Mol. weight 360.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3827029
UniProt (similar protein)
Q70YI1
Tanimoto
0.559
Target protein
VK055_2441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.45 Da
LogP (Crippen) 2.55
H-bond donors 0
H-bond acceptors 5
TPSA 76.57 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.60
Formula C₂₀H₂₈N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 76.6
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.5
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 76.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChI 
InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKey 
OQAHHWOPVDDWHD-INIZCTEOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3924013
Homolog
Q70YI1

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_2441.

PDB 2

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

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 31

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)