Ligand profile

CHEMBL1836570

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₅H₃₂ClN₅O
pchembl 6.57 ~269.2 nM
Mol. weight 454.02 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1836570
UniProt (similar protein)
P39051
pchembl
6.570 (~269.2 nM)
Target protein
VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.02 Da
LogP (Crippen) 3.50
H-bond donors 0
H-bond acceptors 5
TPSA 42.39 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.44
Formula C₂₅H₃₂ClN₅O

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 42.4
  • −1 ≤ LogP ≤ 5 3.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 454.0
  • LogP ≤ 5 3.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 42.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1
InChI 
InChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3
InChIKey 
FPYXGFFQMKFPNO-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)