Ligand profile

CHEMBL124254

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₂₂H₂₆N₄O₂

pchembl 8.05 ~8.9 nM

Mol. weight 378.48 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL124254
UniProt (similar protein): P16083
pchembl: 8.050 (~8.9 nM)
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.48 Da

LogP (Crippen) 3.51

H-bond donors 1

H-bond acceptors 6

TPSA 58.87 Å²

Rotatable bonds 7

Aromatic rings 4 / 4

Heavy atoms 28

Fraction sp³ C 0.36

Formula C₂₂H₂₆N₄O₂

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 58.9
−1 ≤ LogP ≤ 5 3.51

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 378.5
LogP ≤ 5 3.51
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 58.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

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

InChI

InChI=1S/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13,23H,5-6,11-12H2,1-4H3

InChIKey

URGOPTXSJQVCSA-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 CHEMBL124254 →
UniProt UniProt P16083 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL124254”) →

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)