Ligand profile

CHEMBL3907771

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula C₂₆H₂₄N₂O₅

pchembl 6.30 ~501.2 nM

Mol. weight 444.49 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3907771
UniProt (similar protein): Q63008
pchembl: 6.300 (~501.2 nM)
Target protein: VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.49 Da

LogP (Crippen) 4.13

H-bond donors 2

H-bond acceptors 5

TPSA 85.89 Å²

Rotatable bonds 8

Aromatic rings 3 / 4

Heavy atoms 33

Fraction sp³ C 0.15

Formula C₂₆H₂₄N₂O₅

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 85.9
−1 ≤ LogP ≤ 5 4.13

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 444.5
LogP ≤ 5 4.13
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 85.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)NC2c2ccccc2)cc1

InChI

InChI=1S/C26H24N2O5/c1-31-20-14-12-18(13-15-20)16-33-25(29)23-22(17-32-21-10-6-3-7-11-21)27-26(30)28-24(23)19-8-4-2-5-9-19/h2-15,24H,16-17H2,1H3,(H2,27,28,30)

InChIKey

WKZJQXRXCHIUFF-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
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3907771 →
UniProt UniProt Q63008 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3907771”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2992.

ChEMBL 64

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)