Ligand profile

CHEMBL1836368

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₂H₁₈ClFN₂

pchembl 6.03 ~933.3 nM

Mol. weight 364.85 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1836368
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 364.85 Da

LogP (Crippen) 6.13

H-bond donors 0

H-bond acceptors 2

TPSA 15.60 Å²

Rotatable bonds 3

Aromatic rings 3 / 4

Heavy atoms 26

Fraction sp³ C 0.14

Formula C₂₂H₁₈ClFN₂

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 15.6
−1 ≤ LogP ≤ 5 6.13

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 364.9
LogP ≤ 5 6.13
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 15.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1F

InChI

InChI=1S/C22H18ClFN2/c1-15-25-21-12-11-18(23)13-19(21)22(16-7-3-2-4-8-16)26(15)14-17-9-5-6-10-20(17)24/h2-13,22H,14H2,1H3

InChIKey

WDWQMEVYADKWMN-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 CHEMBL1836368 →
UniProt UniProt P39051 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1836368”) →

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)