Ligand profile

CHEMBL1836571

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₂H₂₇N₃
pchembl 6.11 ~776.2 nM
Mol. weight 333.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1836571
UniProt (similar protein)
P39051
pchembl
6.110 (~776.2 nM)
Target protein
VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.48 Da
LogP (Crippen) 4.63
H-bond donors 0
H-bond acceptors 3
TPSA 18.84 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.41
Formula C₂₂H₂₇N₃

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 18.8
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.5
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 18.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccccc2C(c2ccccc2)N1CCN1CCCCC1
InChI 
InChI=1S/C22H27N3/c1-18-23-21-13-7-6-12-20(21)22(19-10-4-2-5-11-19)25(18)17-16-24-14-8-3-9-15-24/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3
InChIKey 
SPBRHITZBQNEJB-UHFFFAOYSA-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
PF07992

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_3718.

PDB 4

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

Ligand PDB entry

ChEMBL 17

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)