Ligand profile

E2B

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1206 — short chain dehydrogenase family protein

Via homolog PDB 3hb4 UniProt P14061 Formula C₂₆H₃₁NO₃
Mol. weight 405.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
E2B
PDB
3hb4
UniProt (similar protein)
P14061
Target protein
VK055_1206

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.54 Da
LogP (Crippen) 4.18
H-bond donors 3
H-bond acceptors 3
TPSA 83.55 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₂₆H₃₁NO₃

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 83.5
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.5
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O
InChI 
InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1
InChIKey 
RSVOVHDOLNWYER-RYZVYYIHSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
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_1206.

PDB 15

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

Ligand PDB entry

ChEMBL 100

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)