Ligand profile

CHEMBL1836577

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₆H₂₉N₃S

pchembl 6.10 ~794.3 nM

Mol. weight 415.61 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1836577
UniProt (similar protein): P39051
pchembl: 6.100 (~794.3 nM)
Target protein: VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.61 Da

LogP (Crippen) 6.36

H-bond donors 0

H-bond acceptors 4

TPSA 18.84 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 30

Fraction sp³ C 0.35

Formula C₂₆H₂₉N₃S

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 6.36

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 415.6
LogP ≤ 5 6.36
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 18.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1=Nc2ccc(-c3ccsc3)cc2C(c2ccccc2)N1CCN1CCCCC1

InChI

InChI=1S/C26H29N3S/c1-20-27-25-11-10-22(23-12-17-30-19-23)18-24(25)26(21-8-4-2-5-9-21)29(20)16-15-28-13-6-3-7-14-28/h2,4-5,8-12,17-19,26H,3,6-7,13-16H2,1H3

InChIKey

ZEQUNNMLKORYCR-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 CHEMBL1836577 →
UniProt UniProt P39051 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1836577”) →

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)