Ligand profile

CHEMBL1542

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01020 — Amidophosphoribosyltransferase

Via homolog UniProt Q06203 Formula C₉H₇N₇O₂S
Mol. weight 277.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1542
UniProt (similar protein)
Q06203
Target protein
KP13_01020

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.27 Da
LogP (Crippen) 1.15
H-bond donors 1
H-bond acceptors 8
TPSA 115.42 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.11
Formula C₉H₇N₇O₂S

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 115.4
  • −1 ≤ LogP ≤ 5 1.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.3
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 115.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChI 
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey 
LMEKQMALGUDUQG-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
Mechanism
Amidophosphoribosyltransferase inhibitor
Curation
pdb_similarity_tanimoto
Binding sites
PF00156

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01020.

PDB 10

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

Ligand PDB entry

ChEMBL 2

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)