Ligand profile

CHEMBL568962

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₂₄H₂₀O₃

pchembl 8.20 ~6.3 nM

Mol. weight 356.42 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL568962
UniProt (similar protein): P15559
pchembl: 8.200 (~6.3 nM)
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.42 Da

LogP (Crippen) 5.12

H-bond donors 1

H-bond acceptors 3

TPSA 50.44 Å²

Rotatable bonds 2

Aromatic rings 4 / 5

Heavy atoms 27

Fraction sp³ C 0.21

Formula C₂₄H₂₀O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 50.4
−1 ≤ LogP ≤ 5 5.12

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 356.4
LogP ≤ 5 5.12
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 50.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=c1oc2ccc3c(c2c(O)c1Cc1cccc2ccccc12)CCCC3

InChI

InChI=1S/C24H20O3/c25-23-20(14-17-9-5-8-15-6-1-3-10-18(15)17)24(26)27-21-13-12-16-7-2-4-11-19(16)22(21)23/h1,3,5-6,8-10,12-13,25H,2,4,7,11,14H2

InChIKey

RTNKJVPYENADGO-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 CHEMBL568962 →
UniProt UniProt P15559 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL568962”) →

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)