Ligand profile

CHEMBL4752573

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₄H₂₁N₃O₅
Mol. weight 431.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4752573
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.45 Da
LogP (Crippen) 5.48
H-bond donors 0
H-bond acceptors 7
TPSA 100.52 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.25
Formula C₂₄H₂₁N₃O₅

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 100.5
  • −1 ≤ LogP ≤ 5 5.48
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 431.4
  • LogP ≤ 5 5.48
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc([N+](=O)[O-])cc4)cccc3c2O1
InChI 
InChI=1S/C24H21N3O5/c1-24(2)11-10-18-20(23-26-25-14-31-23)12-19-17(22(18)32-24)4-3-5-21(19)30-13-15-6-8-16(9-7-15)27(28)29/h3-9,12,14H,10-11,13H2,1-2H3
InChIKey 
FRJNUBLLQYPZRU-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)