Ligand profile

CHEMBL4741889

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₈H₂₈F₃NO₄
Mol. weight 499.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4741889
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.53 Da
LogP (Crippen) 6.01
H-bond donors 0
H-bond acceptors 4
TPSA 48.00 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.39
Formula C₂₈H₂₈F₃NO₄

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 48.0
  • −1 ≤ LogP ≤ 5 6.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 499.5
  • LogP ≤ 5 6.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 48.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3c2O1
InChI 
InChI=1S/C28H28F3NO4/c1-27(2)11-10-21-23(26(33)32-12-14-34-15-13-32)16-22-20(25(21)36-27)4-3-5-24(22)35-17-18-6-8-19(9-7-18)28(29,30)31/h3-9,16H,10-15,17H2,1-2H3
InChIKey 
BOYFVYAHVVREQM-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)