Ligand profile

CHEMBL97524

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_07673 — Tetracycline resistance protein, TetB

Via homolog UniProt Q16572 Formula C₂₇H₃₄N₂O₂
pchembl 9.52 ~0.3 nM
Mol. weight 418.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL97524
UniProt (similar protein)
Q16572
pchembl
9.520 (~0.3 nM)
Target protein
KP13_07673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.58 Da
LogP (Crippen) 4.31
H-bond donors 1
H-bond acceptors 3
TPSA 43.78 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 31
Fraction sp³ C 0.52
Formula C₂₇H₃₄N₂O₂

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 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.6
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C[C@H]21
InChI 
InChI=1S/C27H34N2O2/c30-26-18-23-12-7-15-29(27(31)22-10-5-2-6-11-22)24(23)19-25(26)28-16-13-21(14-17-28)20-8-3-1-4-9-20/h1-6,8-11,21,23-26,30H,7,12-19H2/t23-,24-,25-,26-/m1/s1
InChIKey 
IUJFZAIAEZRGHJ-VEYUFSJPSA-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)