Ligand profile

CHEMBL4743452

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₄H₂₄N₄O₂
Mol. weight 400.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4743452
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.48 Da
LogP (Crippen) 4.56
H-bond donors 0
H-bond acceptors 6
TPSA 62.06 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₂₄H₂₄N₄O₂

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 62.1
  • −1 ≤ LogP ≤ 5 4.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.5
  • LogP ≤ 5 4.56
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 62.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccccc4)cccc3c2O1
InChI 
InChI=1S/C24H24N4O2/c1-24(2)12-11-19-18(14-28-16-25-26-27-28)13-21-20(23(19)30-24)9-6-10-22(21)29-15-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3
InChIKey 
YPBXUAVTRHOQKC-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)