Ligand profile

CHEMBL5845380

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2681 — putative regulator

Via homolog UniProt Q8N5Z0 Formula C₂₂H₂₂N₆O₂S

pchembl 7.46 ~34.7 nM

Mol. weight 434.53 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5845380
UniProt (similar protein): Q8N5Z0
pchembl: 7.460 (~34.7 nM)
Target protein: VK055_2681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.53 Da

LogP (Crippen) 2.23

H-bond donors 1

H-bond acceptors 8

TPSA 103.91 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 31

Fraction sp³ C 0.41

Formula C₂₂H₂₂N₆O₂S

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 103.9
−1 ≤ LogP ≤ 5 2.23

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 434.5
LogP ≤ 5 2.23
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 103.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(C2(C#N)CC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O

InChI

InChI=1S/C22H22N6O2S/c1-27-19(30)16-18(26-20(27)22(13-23)9-10-22)31-21(25-16)28-11-5-8-15(28)17(29)24-12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,24,29)/t15-/m1/s1

InChIKey

IICZRWBAHNKDQD-OAHLLOKOSA-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
Activity: 522675
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL5845380 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5845380”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2681.

PDB 18

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)