Ligand profile

CHEMBL5406496

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₃₂H₃₉N₃O₄
Mol. weight 529.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5406496
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.68 Da
LogP (Crippen) 4.62
H-bond donors 0
H-bond acceptors 6
TPSA 54.48 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 39
Fraction sp³ C 0.47
Formula C₃₂H₃₉N₃O₄

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 54.5
  • −1 ≤ LogP ≤ 5 4.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 529.7
  • LogP ≤ 5 4.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 54.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCN4CCN(c5ccccc5)CC4)cccc3c2O1
InChI 
InChI=1S/C32H39N3O4/c1-32(2)12-11-26-28(31(36)35-18-20-37-21-19-35)23-27-25(30(26)39-32)9-6-10-29(27)38-22-17-33-13-15-34(16-14-33)24-7-4-3-5-8-24/h3-10,23H,11-22H2,1-2H3
InChIKey 
XXCDSWYDXQITBG-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)