Ligand profile

CHEMBL4649311

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00835 — D-xylose-proton symporter

Via homolog UniProt P11166 Formula C₃₁H₃₆FN₇O₂
pchembl 6.98 ~104.7 nM
Mol. weight 557.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4649311
UniProt (similar protein)
P11166
pchembl
6.980 (~104.7 nM)
Target protein
KP13_00835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 557.67 Da
LogP (Crippen) 5.29
H-bond donors 3
H-bond acceptors 7
TPSA 108.06 Ų
Rotatable bonds 9
Aromatic rings 4 / 5
Heavy atoms 41
Fraction sp³ C 0.35
Formula C₃₁H₃₆FN₇O₂

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 108.1
  • −1 ≤ LogP ≤ 5 5.29
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 557.7
  • LogP ≤ 5 5.29
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 108.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(CF)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChI 
InChI=1S/C31H36FN7O2/c1-20(15-32)39-13-12-27-26(18-39)30(35-24-10-8-21(9-11-24)23-16-33-34-17-23)37-29(36-27)22-6-5-7-25(14-22)41-19-28(40)38-31(2,3)4/h5-11,14,16-17,20H,12-13,15,18-19H2,1-4H3,(H,33,34)(H,38,40)(H,35,36,37)
InChIKey 
SMCZNBOAFMMRKB-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
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_00835.

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)