Ligand profile

CHEMBL2017007

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02344 — moeB family protein

Via homolog UniProt Q8TBC4 Formula C₁₆H₂₆N₆O₆S
Mol. weight 430.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2017007
UniProt (similar protein)
Q8TBC4
Target protein
KP13_02344

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.49 Da
LogP (Crippen) -0.34
H-bond donors 4
H-bond acceptors 11
TPSA 174.71 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.69
Formula C₁₆H₂₆N₆O₆S

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 -0.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 -0.34
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 174.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C16H26N6O6S/c1-2-3-4-5-6-18-14-11-15(20-8-19-14)22(9-21-11)16-13(24)12(23)10(28-16)7-27-29(17,25)26/h8-10,12-13,16,23-24H,2-7H2,1H3,(H2,17,25,26)(H,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKey 
DWCQACBFXLNZCO-XNIJJKJLSA-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
Active
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_02344.

PDB 10

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

Ligand PDB entry

ChEMBL 30

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)