Ligand profile

ZINC49960522

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q70YI1 Formula C₂₄H₃₂N₂O₃
Tanimoto 0.58
Mol. weight 396.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC49960522
UniProt (similar protein)
Q70YI1
Tanimoto
0.582
Target protein
VK055_2441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.53 Da
LogP (Crippen) 3.76
H-bond donors 0
H-bond acceptors 4
TPSA 59.50 Ų
Rotatable bonds 6
Aromatic rings 1 / 6
Heavy atoms 29
Fraction sp³ C 0.71
Formula C₂₄H₃₂N₂O₃

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 59.5
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.5
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 59.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCCCc1cccnc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChI 
InChI=1S/C24H32N2O3/c27-22(29-9-3-5-17-4-1-7-25-16-17)21-6-2-8-26(21)23(28)24-13-18-10-19(14-24)12-20(11-18)15-24/h1,4,7,16,18-21H,2-3,5-6,8-15H2/t18?,19?,20?,21-,24?/m1/s1
InChIKey 
ABRMPLGYVPCTIN-PJVWNMJMSA-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)