Ligand profile

CHEMBL501187

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1700 — DEAD-box-containing ATP-dependent RNA helicase family member

Via homolog UniProt O00571 Formula C₂₉H₄₉N₅O₆
Mol. weight 563.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL501187
UniProt (similar protein)
O00571
Target protein
VK055_1700

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 563.74 Da
LogP (Crippen) 3.76
H-bond donors 5
H-bond acceptors 10
TPSA 162.59 Ų
Rotatable bonds 20
Aromatic rings 2 / 3
Heavy atoms 40
Fraction sp³ C 0.79
Formula C₂₉H₄₉N₅O₆

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 162.6
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 563.7
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 162.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
InChI 
InChI=1S/C29H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-29-32-26(38)22-23(27(39)33-29)34(20-31-22)28-25(37)24(36)21(19-35)40-28/h20-21,24-25,28,35-37H,2-19H2,1H3,(H2,30,32,33,38,39)/t21-,24-,25-,28-/m1/s1
InChIKey 
UAVIGKIVXAAMQZ-VGSCBBJJSA-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
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00270

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_1700.

PDB 3

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)