Ligand profile

CHEMBL3605212

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt O54939 Formula C₃₀H₃₆F₃NO₄
pchembl 7.06 ~87.1 nM
Mol. weight 531.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3605212
UniProt (similar protein)
O54939
pchembl
7.060 (~87.1 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 531.62 Da
LogP (Crippen) 6.06
H-bond donors 0
H-bond acceptors 4
TPSA 63.68 Ų
Rotatable bonds 1
Aromatic rings 1 / 6
Heavy atoms 38
Fraction sp³ C 0.70
Formula C₃₀H₃₆F₃NO₄

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 63.7
  • −1 ≤ LogP ≤ 5 6.06
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 531.6
  • LogP ≤ 5 6.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.7
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(C(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3
InChI 
InChI=1S/C30H36F3NO4/c1-27-13-14-29(15-20(27)7-8-21-22-9-10-24(35)28(22,2)12-11-23(21)27)17-34(16-25(36)38-29)26(37)18-3-5-19(6-4-18)30(31,32)33/h3-6,20-23H,7-17H2,1-2H3/t20-,21-,22-,23-,27-,28-,29+/m0/s1
InChIKey 
GGBFQULKEFZTBR-UWIFJTNZSA-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)