Ligand profile

CHEMBL5775472

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_07673 — Tetracycline resistance protein, TetB

Via homolog UniProt Q16572 Formula C₂₅H₃₀FNO₄S
pchembl 7.89 ~12.9 nM
Mol. weight 459.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5775472
UniProt (similar protein)
Q16572
pchembl
7.890 (~12.9 nM)
Target protein
KP13_07673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.58 Da
LogP (Crippen) 3.24
H-bond donors 1
H-bond acceptors 5
TPSA 74.68 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.48
Formula C₂₅H₃₀FNO₄S

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

  • TPSA ≤ 90 Ų 74.7
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 459.6
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(S(=O)(=O)CCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChI 
InChI=1S/C25H30FNO4S/c26-12-3-15-32(30,31)22-8-6-18(7-9-22)25(29)19-10-13-27(14-11-19)23-16-20-4-1-2-5-21(20)17-24(23)28/h1-2,4-9,19,23-24,28H,3,10-17H2/t23-,24-/m1/s1
InChIKey 
NGPXSOGSOPKNPF-DNQXCXABSA-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
825478
Binding sites
PF07690

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_07673.

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)