Ligand profile

CHEMBL127013

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_07673 — Tetracycline resistance protein, TetB

Via homolog UniProt Q16572 Formula C₂₁H₂₃Cl₂NO
pchembl 7.22 ~60.3 nM
Mol. weight 376.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL127013
UniProt (similar protein)
Q16572
pchembl
7.220 (~60.3 nM)
Target protein
KP13_07673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.33 Da
LogP (Crippen) 5.44
H-bond donors 1
H-bond acceptors 2
TPSA 23.47 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.43
Formula C₂₁H₂₃Cl₂NO

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 23.5
  • −1 ≤ LogP ≤ 5 5.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 5.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 23.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1
InChI 
InChI=1S/C21H23Cl2NO/c22-19-9-6-15(12-20(19)23)21(25)13-24-17-7-8-18(24)11-16(10-17)14-4-2-1-3-5-14/h1-6,9,12,16-18,21,25H,7-8,10-11,13H2
InChIKey 
CDDODAHZNGOHJP-UHFFFAOYSA-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)