Ligand profile

CHEMBL1836365

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₂H₁₉ClN₂
pchembl 6.03 ~933.3 nM
Mol. weight 346.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1836365
UniProt (similar protein)
P39051
pchembl
6.030 (~933.3 nM)
Target protein
VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.86 Da
LogP (Crippen) 6.00
H-bond donors 0
H-bond acceptors 2
TPSA 15.60 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.14
Formula C₂₂H₁₉ClN₂

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 15.6
  • −1 ≤ LogP ≤ 5 6.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 346.9
  • LogP ≤ 5 6.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 15.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1
InChI 
InChI=1S/C22H19ClN2/c1-16-24-21-13-12-19(23)14-20(21)22(18-10-6-3-7-11-18)25(16)15-17-8-4-2-5-9-17/h2-14,22H,15H2,1H3
InChIKey 
HYYQDTGAVFYWEW-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)