Ligand profile

CHEMBL4747765

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₄H₂₄O₅
Mol. weight 392.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4747765
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.45 Da
LogP (Crippen) 5.23
H-bond donors 1
H-bond acceptors 4
TPSA 64.99 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.29
Formula C₂₄H₂₄O₅

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 65.0
  • −1 ≤ LogP ≤ 5 5.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 392.5
  • LogP ≤ 5 5.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 65.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4)c1
InChI 
InChI=1S/C24H24O5/c1-24(2)11-10-18-20(23(25)26)13-19-17(22(18)29-24)8-5-9-21(19)28-14-15-6-4-7-16(12-15)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,26)
InChIKey 
HECUNNPHPGHSNY-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)