Ligand profile

CHEMBL3990105

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1043 — primary amine oxidase

Via homolog UniProt Q9TTK6 Formula C₁₅H₁₆N₂O

pchembl 6.43 ~371.5 nM

Mol. weight 240.31 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3990105
UniProt (similar protein): Q9TTK6
pchembl: 6.430 (~371.5 nM)
Target protein: VK055_1043

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.31 Da

LogP (Crippen) 1.93

H-bond donors 2

H-bond acceptors 2

TPSA 55.12 Å²

Rotatable bonds 4

Aromatic rings 2 / 2

Heavy atoms 18

Fraction sp³ C 0.13

Formula C₁₅H₁₆N₂O

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 55.1
−1 ≤ LogP ≤ 5 1.93

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 240.3
LogP ≤ 5 1.93
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 55.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NCC(=O)NCc1cccc(-c2ccccc2)c1

InChI

InChI=1S/C15H16N2O/c16-10-15(18)17-11-12-5-4-8-14(9-12)13-6-2-1-3-7-13/h1-9H,10-11,16H2,(H,17,18)

InChIKey

QRSSVUXASHMUGY-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: PF01179' 'PF02728

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL3990105 →
UniProt UniProt Q9TTK6 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3990105”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1043.

PDB 15

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 8

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)