Ligand profile

CHEMBL5202255

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt P95160 Formula C₂₀H₂₆F₃N₃O₂
pchembl 7.50 ~31.6 nM
Mol. weight 397.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5202255
UniProt (similar protein)
P95160
pchembl
7.500 (~31.6 nM)
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 397.44 Da
LogP (Crippen) 3.30
H-bond donors 0
H-bond acceptors 4
TPSA 45.67 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 28
Fraction sp³ C 0.70
Formula C₂₀H₂₆F₃N₃O₂

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 45.7
  • −1 ≤ LogP ≤ 5 3.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 397.4
  • LogP ≤ 5 3.30
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)nc4)C[C@H]2CCC(=O)N13
InChI 
InChI=1S/C20H26F3N3O2/c1-13(2)16-12-28-19-7-8-25(11-15(19)4-6-18(27)26(16)19)10-14-3-5-17(24-9-14)20(21,22)23/h3,5,9,13,15-16H,4,6-8,10-12H2,1-2H3/t15-,16-,19-/m1/s1
InChIKey 
SSCSXGXGTCGKOK-GPMSIDNRSA-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
Binding sites
PF07992

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_1359.

PDB 5

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

Ligand PDB entry

ChEMBL 5

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)