Ligand profile

CHEMBL5934985

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₅H₂₅F₆N₃
pchembl 6.30 ~501.2 nM
Mol. weight 481.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5934985
UniProt (similar protein)
P24666
pchembl
6.300 (~501.2 nM)
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.48 Da
LogP (Crippen) 7.13
H-bond donors 2
H-bond acceptors 3
TPSA 36.95 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.40
Formula C₂₅H₂₅F₆N₃

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 37.0
  • −1 ≤ LogP ≤ 5 7.13
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 481.5
  • LogP ≤ 5 7.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 37.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
FC(F)(F)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c(C(F)(F)F)c1
InChI 
InChI=1S/C25H25F6N3/c26-24(27,28)17-9-10-18(20(13-17)25(29,30)31)23-14-22(19-7-1-2-8-21(19)34-23)33-12-4-6-16-5-3-11-32-15-16/h1-2,7-10,13-14,16,32H,3-6,11-12,15H2,(H,33,34)
InChIKey 
TZAKWJYJSHUJKM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
1128291
Binding sites
PF01451

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_5016.

PDB 11

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

Ligand PDB entry

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)