Ligand profile

CHEMBL4445670

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11166 Formula C₂₅H₂₈F₃N₇O₂
pchembl 7.46 ~34.7 nM
Mol. weight 515.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4445670
UniProt (similar protein)
P11166
pchembl
7.460 (~34.7 nM)
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 515.54 Da
LogP (Crippen) 3.28
H-bond donors 1
H-bond acceptors 8
TPSA 100.71 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.44
Formula C₂₅H₂₈F₃N₇O₂

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 100.7
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 515.5
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
InChI 
InChI=1S/C25H28F3N7O2/c1-33-8-10-34(11-9-33)17-12-21-23(30-14-17)22(32-15-31-21)16-4-6-35(7-5-16)24(36)19-3-2-18(13-20(19)29)37-25(26,27)28/h2-3,12-16H,4-11,29H2,1H3
InChIKey 
QXURFIGBRGWPQD-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00083

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_15122.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)