Ligand profile

CHEMBL6023559

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog UniProt Q8N5Z0 Formula C₂₇H₂₈N₆O₂S

pchembl 7.77 ~17.0 nM

Mol. weight 500.63 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6023559
UniProt (similar protein): Q8N5Z0
pchembl: 7.770 (~17.0 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 500.63 Da

LogP (Crippen) 3.19

H-bond donors 1

H-bond acceptors 8

TPSA 83.36 Å²

Rotatable bonds 6

Aromatic rings 4 / 6

Heavy atoms 36

Fraction sp³ C 0.33

Formula C₂₇H₂₈N₆O₂S

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 83.4
−1 ≤ LogP ≤ 5 3.19

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 500.6
LogP ≤ 5 3.19
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 83.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(CN2Cc3ccccc3C2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O

InChI

InChI=1S/C27H28N6O2S/c1-31-22(17-32-15-19-10-5-6-11-20(19)16-32)29-25-23(26(31)35)30-27(36-25)33-13-7-12-21(33)24(34)28-14-18-8-3-2-4-9-18/h2-6,8-11,21H,7,12-17H2,1H3,(H,28,34)/t21-/m1/s1

InChIKey

FDQNSSVOCZLUCK-OAQYLSRUSA-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: 522641
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL6023559 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6023559”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0552.

PDB 20

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)