Ligand profile

CHEMBL352837

Bioactivity hit from ChEMBL on a similar protein.

Bound to: O00116

Via homolog UniProt Q15392 Formula C₂₆H₄₃NO₂
pchembl 9.15 ~0.7 nM
Mol. weight 401.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL352837
UniProt (similar protein)
Q15392
pchembl
9.150 (~0.7 nM)
Target protein
O00116

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.64 Da
LogP (Crippen) 5.43
H-bond donors 1
H-bond acceptors 2
TPSA 40.54 Ų
Rotatable bonds 4
Aromatic rings 0 / 4
Heavy atoms 29
Fraction sp³ C 0.88
Formula C₂₆H₄₃NO₂

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 40.5
  • −1 ≤ LogP ≤ 5 5.43
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 401.6
  • LogP ≤ 5 5.43
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI 
InChI=1S/C26H43NO2/c1-17(6-11-24(29)27(4)5)21-9-10-22-20-8-7-18-16-19(28)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey 
NDGUBXOBXSPVHJ-LXVLQKCJSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Binding sites
PF01565

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to O00116.

PDB 63

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

Ligand PDB entry

ChEMBL 52

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)