Ligand profile

CHEMBL462659

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_07673 — Tetracycline resistance protein, TetB

Via homolog UniProt Q16572 Formula C₂₄H₃₀FNO₂
pchembl 9.11 ~0.8 nM
Mol. weight 383.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL462659
UniProt (similar protein)
Q16572
pchembl
9.110 (~0.8 nM)
Target protein
KP13_07673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.51 Da
LogP (Crippen) 4.13
H-bond donors 1
H-bond acceptors 3
TPSA 32.70 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.50
Formula C₂₄H₃₀FNO₂

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 32.7
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.5
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 32.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChI 
InChI=1S/C24H30FNO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-4,6-9,19,22-23,27H,5,10-17H2/t22-,23-/m1/s1
InChIKey 
AQNQNDPQJNNSPW-DHIUTWEWSA-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)