Ligand profile

DWT

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00095 — protein-L-isoaspartate O-methyltransferase family protein

Via homolog UniProt P22061 Formula C₂₆H₂₀F₃N₇O
pchembl 6.41 ~389.0 nM
Mol. weight 503.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DWT
UniProt (similar protein)
P22061
pchembl
6.410 (~389.0 nM)
Target protein
HT085_RS00095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 503.49 Da
LogP (Crippen) 5.75
H-bond donors 2
H-bond acceptors 7
TPSA 97.62 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.12
Formula C₂₆H₂₀F₃N₇O

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 97.6
  • −1 ≤ LogP ≤ 5 5.75
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 503.5
  • LogP ≤ 5 5.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 97.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
InChI 
InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)
InChIKey 
MWKSRKSEWLRPBL-UHFFFAOYSA-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
PF01135

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00095.

PDB 1

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)