Ligand profile

CHEMBL3897903

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2316 — gpt

Via homolog UniProt P0A9M5 Formula C₁₂H₂₂N₆O₈P₂
pchembl 6.40 ~398.1 nM
Mol. weight 440.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3897903
UniProt (similar protein)
P0A9M5
pchembl
6.400 (~398.1 nM)
Target protein
VK055_2316

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.29 Da
LogP (Crippen) -1.67
H-bond donors 6
H-bond acceptors 9
TPSA 217.12 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.58
Formula C₁₂H₂₂N₆O₈P₂

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 217.1
  • −1 ≤ LogP ≤ 5 -1.67
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 440.3
  • LogP ≤ 5 -1.67
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 217.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChI 
InChI=1S/C12H22N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h7H,1-6,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)
InChIKey 
VRDOWCPANZCIMU-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Activity
346873.0
Binding sites
PF00156

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_2316.

PDB 15

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

Ligand PDB entry

ChEMBL 1

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)