Ligand profile

ZINC95461501

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q70YI1 Formula C₂₁H₂₆N₂O₂
Tanimoto 0.71
Mol. weight 338.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95461501
UniProt (similar protein)
Q70YI1
Tanimoto
0.712
Target protein
VK055_2441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.45 Da
LogP (Crippen) 3.61
H-bond donors 0
H-bond acceptors 4
TPSA 42.43 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.43
Formula C₂₁H₂₆N₂O₂

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 3.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.5
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 42.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCCCc1cccnc1)[C@H]1CCCCN1Cc1ccccc1
InChI 
InChI=1S/C21H26N2O2/c24-21(25-15-7-11-18-10-6-13-22-16-18)20-12-4-5-14-23(20)17-19-8-2-1-3-9-19/h1-3,6,8-10,13,16,20H,4-5,7,11-12,14-15,17H2/t20-/m1/s1
InChIKey 
XQNGSUQAGWAVMR-HXUWFJFHSA-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)