Ligand profile

CHEMBL4755756

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₃H₂₂O₄
Mol. weight 362.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4755756
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.43 Da
LogP (Crippen) 5.22
H-bond donors 1
H-bond acceptors 3
TPSA 55.76 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.26
Formula C₂₃H₂₂O₄

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 55.8
  • −1 ≤ LogP ≤ 5 5.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 362.4
  • LogP ≤ 5 5.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1
InChI 
InChI=1S/C23H22O4/c1-23(2)12-11-17-19(22(24)25)13-18-16(21(17)27-23)9-6-10-20(18)26-14-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKey 
SNVVBVWONGWLRC-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)