Ligand profile

CHEMBL3219295

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5044 — hisD

Via homolog UniProt Q8G2R2 Formula C₇H₁₂ClN₃O₂
pchembl 7.61 ~24.5 nM
Mol. weight 205.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3219295
UniProt (similar protein)
Q8G2R2
pchembl
7.610 (~24.5 nM)
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.64 Da
LogP (Crippen) -0.74
H-bond donors 3
H-bond acceptors 4
TPSA 92.00 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.43
Formula C₇H₁₂ClN₃O₂

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 92.0
  • −1 ≤ LogP ≤ 5 -0.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.6
  • LogP ≤ 5 -0.74
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CO
InChI 
InChI=1S/C7H11N3O2.ClH/c8-6(7(12)3-11)1-5-2-9-4-10-5;/h2,4,6,11H,1,3,8H2,(H,9,10);1H/t6-;/m0./s1
InChIKey 
WKWUFWFHCLMPRQ-RGMNGODLSA-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)