Ligand profile

CHEMBL125082

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₂₁H₂₄N₄O₂

pchembl 7.80 ~15.8 nM

Mol. weight 364.45 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL125082
UniProt (similar protein): P16083
pchembl: 7.800 (~15.8 nM)
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.45 Da

LogP (Crippen) 3.21

H-bond donors 2

H-bond acceptors 6

TPSA 69.87 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 27

Fraction sp³ C 0.33

Formula C₂₁H₂₄N₄O₂

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 69.9
−1 ≤ LogP ≤ 5 3.21

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 364.4
LogP ≤ 5 3.21
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 69.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23

InChI

InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13(3)23-17/h6-9,12,22,26H,4-5,10-11H2,1-3H3

InChIKey

CAHBHXJBZIGLGG-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 CHEMBL125082 →
UniProt UniProt P16083 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL125082”) →

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)