Ligand profile

CHEMBL307302

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5044 — hisD

Via homolog UniProt P06988 Formula C₆H₉N₃O
pchembl 8.85 ~1.4 nM
Mol. weight 139.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL307302
UniProt (similar protein)
P06988
pchembl
8.850 (~1.4 nM)
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 139.16 Da
LogP (Crippen) -0.52
H-bond donors 2
H-bond acceptors 3
TPSA 71.77 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.33
Formula C₆H₉N₃O

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 71.8
  • −1 ≤ LogP ≤ 5 -0.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 139.2
  • LogP ≤ 5 -0.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](C=O)Cc1c[nH]cn1
InChI 
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChIKey 
VYOIELONWKIZJS-YFKPBYRVSA-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
Binding sites
PF00815

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_5044.

PDB 3

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

Ligand PDB entry

ChEMBL 27

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)