Ligand profile

CHEMBL1956465

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_07673 — Tetracycline resistance protein, TetB

Via homolog UniProt Q16572 Formula C₂₅H₃₁FN₂O₂
pchembl 9.49 ~0.3 nM
Mol. weight 409.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1956465
UniProt (similar protein)
Q16572
pchembl
9.490 (~0.3 nM)
Target protein
KP13_07673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.54 Da
LogP (Crippen) 3.72
H-bond donors 1
H-bond acceptors 3
TPSA 43.78 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.48
Formula C₂₅H₃₁FN₂O₂

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 43.8
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.5
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(C(=O)C[18F])c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChI 
InChI=1S/C25H31FN2O2/c1-2-28(25(30)17-26)22-10-6-9-20-15-24(29)23(16-21(20)22)27-13-11-19(12-14-27)18-7-4-3-5-8-18/h3-10,19,23-24,29H,2,11-17H2,1H3/t23-,24-/m1/s1/i26-1
InChIKey 
PUVWOAUSAZFXJD-PWSGCDAXSA-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
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)