Ligand profile

CHEMBL5184646

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₂H₂₃N₇O₂

pchembl 6.82 ~151.4 nM

Mol. weight 417.47 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5184646
UniProt (similar protein): Q581W1
pchembl: 6.820 (~151.4 nM)
Target protein: VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 417.47 Da

LogP (Crippen) 3.02

H-bond donors 2

H-bond acceptors 9

TPSA 125.30 Å²

Rotatable bonds 7

Aromatic rings 4 / 4

Heavy atoms 31

Fraction sp³ C 0.18

Formula C₂₂H₂₃N₇O₂

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 125.3
−1 ≤ LogP ≤ 5 3.02

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 417.5
LogP ≤ 5 3.02
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 125.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1

InChI

InChI=1S/C22H23N7O2/c1-29(13-15-11-25-21-19(26-15)20(23)27-22(24)28-21)12-14-3-5-17(6-4-14)31-18-9-7-16(30-2)8-10-18/h3-11H,12-13H2,1-2H3,(H4,23,24,25,27,28)

InChIKey

SWCIFVXOLXOGHA-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: PF13561

External resources

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

ChEMBL ChEMBL compound CHEMBL5184646 →
UniProt UniProt Q581W1 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5184646”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 34

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)