Ligand profile

CHEMBL429246

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00175 — 1-deoxy-D-xylulose-5-phosphate synthase

Via homolog UniProt P29401 Formula C₁₃H₁₅N₄OS⁺

pchembl 7.24 ~57.5 nM

Mol. weight 275.36 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL429246
UniProt (similar protein): P29401
pchembl: 7.240 (~57.5 nM)
Target protein: HT085_RS00175

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.36 Da

LogP (Crippen) 0.78

H-bond donors 2

H-bond acceptors 5

TPSA 86.81 Å²

Rotatable bonds 4

Aromatic rings 2 / 2

Heavy atoms 19

Fraction sp³ C 0.31

Formula C₁₃H₁₅N₄OS⁺

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 86.8
−1 ≤ LogP ≤ 5 0.78

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 275.4
LogP ≤ 5 0.78
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 86.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1c(CCO)sc[n+]1Cc1ccc(C#N)nc1N

InChI

InChI=1S/C13H15N4OS/c1-9-12(4-5-18)19-8-17(9)7-10-2-3-11(6-14)16-13(10)15/h2-3,8,18H,4-5,7H2,1H3,(H2,15,16)/q+1

InChIKey

NNVZYPUOTIFBOV-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00456' 'PF02779

External resources

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

ChEMBL ChEMBL compound CHEMBL429246 →
UniProt UniProt P29401 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL429246”) →

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00175.

PDB 10

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

Ligand PDB entry

ChEMBL 29

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)