Ligand profile

CHEMBL1836380

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₀H₂₄ClN₃

pchembl 6.00 ~1.0 µM

Mol. weight 341.89 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1836380
UniProt (similar protein): P39051
pchembl: 6.000 (~1.0 µM)
Target protein: VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.89 Da

LogP (Crippen) 4.75

H-bond donors 0

H-bond acceptors 3

TPSA 18.84 Å²

Rotatable bonds 5

Aromatic rings 2 / 3

Heavy atoms 24

Fraction sp³ C 0.35

Formula C₂₀H₂₄ClN₃

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

TPSA ≤ 90 Å² 18.8
−1 ≤ LogP ≤ 5 4.75

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 341.9
LogP ≤ 5 4.75
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

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(Cl)cc2C(c2ccccc2)N1CCCN(C)C

InChI

InChI=1S/C20H24ClN3/c1-15-22-19-11-10-17(21)14-18(19)20(16-8-5-4-6-9-16)24(15)13-7-12-23(2)3/h4-6,8-11,14,20H,7,12-13H2,1-3H3

InChIKey

MLJJLSUFQVBLMB-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 CHEMBL1836380 →
UniProt UniProt P39051 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1836380”) →

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)