Ligand profile

CHEMBL8150

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₂₂H₂₆N₄O₃

pchembl 7.77 ~17.0 nM

Mol. weight 394.48 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL8150
UniProt (similar protein): P16083
pchembl: 7.770 (~17.0 nM)
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.48 Da

LogP (Crippen) 3.21

H-bond donors 1

H-bond acceptors 7

TPSA 68.10 Å²

Rotatable bonds 8

Aromatic rings 4 / 4

Heavy atoms 29

Fraction sp³ C 0.36

Formula C₂₂H₂₆N₄O₃

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 68.1
−1 ≤ LogP ≤ 5 3.21

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 394.5
LogP ≤ 5 3.21
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 68.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23

InChI

InChI=1S/C22H26N4O3/c1-5-25(6-2)12-11-23-14-7-8-15-20-18(14)22(27)19-16(28-3)9-10-17(29-4)21(19)26(20)13-24-15/h7-10,13,23H,5-6,11-12H2,1-4H3

InChIKey

GVUCPNKYHGBWCF-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: PF02525

External resources

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

ChEMBL ChEMBL compound CHEMBL8150 →
UniProt UniProt P16083 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL8150”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2684.

PDB 60

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

Ligand PDB entry

ChEMBL 99

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)