Ligand profile

ZINC22591090

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q70YI1 Formula C₁₄H₂₀N₂O₂
Tanimoto 0.50
Mol. weight 248.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22591090
UniProt (similar protein)
Q70YI1
Tanimoto
0.500
Target protein
VK055_2441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.33 Da
LogP (Crippen) 2.00
H-bond donors 0
H-bond acceptors 4
TPSA 42.43 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.57
Formula C₁₄H₂₀N₂O₂

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 42.4
  • −1 ≤ LogP ≤ 5 2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 2.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 42.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@@H]1CCCCN1Cc1cccnc1
InChI 
InChI=1S/C14H20N2O2/c1-2-18-14(17)13-7-3-4-9-16(13)11-12-6-5-8-15-10-12/h5-6,8,10,13H,2-4,7,9,11H2,1H3/t13-/m0/s1
InChIKey 
ZAAGLAIJWRJUAF-ZDUSSCGKSA-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)