Ligand profile

P68

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog UniProt A0A6L8P2U9 Formula C₁₈H₂₀BrN₃O₂
pchembl 8.64 ~2.3 nM
Mol. weight 390.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P68
UniProt (similar protein)
A0A6L8P2U9
pchembl
8.640 (~2.3 nM)
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.28 Da
LogP (Crippen) 4.70
H-bond donors 3
H-bond acceptors 3
TPSA 73.72 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₂₀BrN₃O₂

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 73.7
  • −1 ≤ LogP ≤ 5 4.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.3
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 73.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
InChI 
InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
InChIKey 
DSTKQECXQMKQLN-WSDLNYQXSA-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
PF00478

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_2464.

PDB 13

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

Ligand PDB entry

ChEMBL 15

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)