Ligand profile

CHEMBL1836603

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₁H₂₆ClN₃
pchembl 6.72 ~190.5 nM
Mol. weight 355.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1836603
UniProt (similar protein)
P39051
pchembl
6.720 (~190.5 nM)
Target protein
VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.91 Da
LogP (Crippen) 5.06
H-bond donors 0
H-bond acceptors 3
TPSA 18.84 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.38
Formula C₂₁H₂₆ClN₃

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 18.8
  • −1 ≤ LogP ≤ 5 5.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 355.9
  • LogP ≤ 5 5.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 18.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCCN(C)C
InChI 
InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3
InChIKey 
RZVYHDCYMAMDJY-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)