Ligand profile

CHEMBL4754723

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₆H₂₂O₂
Mol. weight 366.46 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4754723
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.46 Da
LogP (Crippen) 6.56
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 28
Fraction sp³ C 0.15
Formula C₂₆H₂₂O₂

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 40.5
  • −1 ≤ LogP ≤ 5 6.56
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 366.5
  • LogP ≤ 5 6.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 40.5
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O
InChI 
InChI=1S/C26H22O2/c27-23-14-11-17(15-24(23)28)5-1-2-6-20-16-21-9-3-7-18-12-13-19-8-4-10-22(20)26(19)25(18)21/h3-4,7-16,27-28H,1-2,5-6H2
InChIKey 
GXODZZIYOIJTBP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Activity
Active
Binding sites
PF00873

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_03630.

PDB 34

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 52

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)