Ligand profile

CHEMBL1836574

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₂H₂₆IN₃

pchembl 6.46 ~346.7 nM

Mol. weight 459.38 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1836574
UniProt (similar protein): P39051
pchembl: 6.460 (~346.7 nM)
Target protein: VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.38 Da

LogP (Crippen) 5.23

H-bond donors 0

H-bond acceptors 3

TPSA 18.84 Å²

Rotatable bonds 4

Aromatic rings 2 / 4

Heavy atoms 26

Fraction sp³ C 0.41

Formula C₂₂H₂₆IN₃

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 18.8
−1 ≤ LogP ≤ 5 5.23

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 459.4
LogP ≤ 5 5.23
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 18.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1=Nc2ccc(I)cc2C(c2ccccc2)N1CCN1CCCCC1

InChI

InChI=1S/C22H26IN3/c1-17-24-21-11-10-19(23)16-20(21)22(18-8-4-2-5-9-18)26(17)15-14-25-12-6-3-7-13-25/h2,4-5,8-11,16,22H,3,6-7,12-15H2,1H3

InChIKey

SEWMCYCSJBZMEF-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.

ChEMBL ChEMBL compound CHEMBL1836574 →
UniProt UniProt P39051 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1836574”) →

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)