Ligand profile

CHEMBL2017005

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31805 — Sulfur carrier protein ThiS adenylyltransferase

Via homolog UniProt A0AVT1 Formula C₁₉H₂₂N₆O₆S
pchembl 6.04 ~912.0 nM
Mol. weight 462.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2017005
UniProt (similar protein)
A0AVT1
pchembl
6.040 (~912.0 nM)
Target protein
KP13_31805

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.49 Da
LogP (Crippen) -0.24
H-bond donors 4
H-bond acceptors 11
TPSA 174.71 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.42
Formula C₁₉H₂₂N₆O₆S

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 174.7
  • −1 ≤ LogP ≤ 5 -0.24
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 462.5
  • LogP ≤ 5 -0.24
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 174.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C19H22N6O6S/c20-32(28,29)30-7-13-15(26)16(27)19(31-13)25-9-23-14-17(21-8-22-18(14)25)24-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,26-27H,5-7H2,(H2,20,28,29)(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
InChIKey 
PGAMXUGSHMQFKD-BPAMBQHCSA-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
PF00899

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_31805.

PDB 9

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)