Ligand profile

AW1

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0016 — cytosine-specific methyltransferase

Via homolog UniProt P26358 Formula C₂₇H₄₀N₈O₄
pchembl 8.54 ~2.9 nM
Mol. weight 540.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AW1
UniProt (similar protein)
P26358
pchembl
8.540 (~2.9 nM)
Target protein
VK055_0016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 540.67 Da
LogP (Crippen) 2.25
H-bond donors 5
H-bond acceptors 10
TPSA 163.68 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 39
Fraction sp³ C 0.56
Formula C₂₇H₄₀N₈O₄

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 163.7
  • −1 ≤ LogP ≤ 5 2.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 540.7
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 163.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI 
InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1
InChIKey 
MTLMDZJUGDUTCP-PTGPVQHPSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00145

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_0016.

PDB 3

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

Ligand PDB entry

ChEMBL 13

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)