Ligand profile

CHEMBL3605211

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt O54939 Formula C₂₉H₃₆F₃NO₅S
pchembl 7.55 ~28.2 nM
Mol. weight 567.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3605211
UniProt (similar protein)
O54939
pchembl
7.550 (~28.2 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 567.67 Da
LogP (Crippen) 5.60
H-bond donors 0
H-bond acceptors 5
TPSA 80.75 Ų
Rotatable bonds 2
Aromatic rings 1 / 6
Heavy atoms 39
Fraction sp³ C 0.72
Formula C₂₉H₃₆F₃NO₅S

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 80.8
  • −1 ≤ LogP ≤ 5 5.60
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 567.7
  • LogP ≤ 5 5.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 80.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3
InChI 
InChI=1S/C29H36F3NO5S/c1-26-13-14-28(15-19(26)5-8-21-22-9-10-24(34)27(22,2)12-11-23(21)26)17-33(16-25(35)38-28)39(36,37)20-6-3-18(4-7-20)29(30,31)32/h3-4,6-7,19,21-23H,5,8-17H2,1-2H3/t19-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKey 
RZAXDDKCWXWBLE-KQJDCDADSA-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
PF00106

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_1452.

PDB 1

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)