Ligand profile

CHEMBL3215563

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5044 — hisD

Via homolog UniProt Q8G2R2 Formula C₁₃H₁₇Cl₆N₃O
pchembl 7.70 ~20.0 nM
Mol. weight 444.02 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3215563
UniProt (similar protein)
Q8G2R2
pchembl
7.700 (~20.0 nM)
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.02 Da
LogP (Crippen) 4.09
H-bond donors 2
H-bond acceptors 3
TPSA 71.77 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.23
Formula C₁₃H₁₇Cl₆N₃O

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 4.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.0
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.Cl.Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChI 
InChI=1S/C13H13Cl2N3O.4ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);4*1H/t12-;;;;/m0..../s1
InChIKey 
STMDLDQYBHIIKU-KCOFNFEMSA-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)