Ligand profile

CHEMBL1602145

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₂₉H₂₈N₆O₂
pchembl 8.30 ~5.0 nM
Mol. weight 492.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1602145
UniProt (similar protein)
P97697
pchembl
8.300 (~5.0 nM)
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.58 Da
LogP (Crippen) 4.47
H-bond donors 1
H-bond acceptors 7
TPSA 77.21 Ų
Rotatable bonds 7
Aromatic rings 5 / 6
Heavy atoms 37
Fraction sp³ C 0.21
Formula C₂₉H₂₈N₆O₂

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 77.2
  • −1 ≤ LogP ≤ 5 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 492.6
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 77.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChI 
InChI=1S/C29H28N6O2/c36-28(24-21-35(23-11-5-2-6-12-23)32-27(24)22-9-3-1-4-10-22)31-29-30-25-13-7-8-14-26(25)34(29)16-15-33-17-19-37-20-18-33/h1-14,21H,15-20H2,(H,30,31,36)
InChIKey 
YQFMOQZODCMSKW-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
Activity
Inconclusive
Binding sites
PF00459

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_2855.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)