Ligand profile

CHEMBL4649127

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00060 — D-galactonate transporter

Via homolog UniProt Q9NRA2 Formula C₃₀H₃₂N₂O₆
Mol. weight 516.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4649127
UniProt (similar protein)
Q9NRA2
Target protein
KP13_00060

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 516.59 Da
LogP (Crippen) 5.25
H-bond donors 3
H-bond acceptors 5
TPSA 113.96 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.30
Formula C₃₀H₃₂N₂O₆

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 114.0
  • −1 ≤ LogP ≤ 5 5.25
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 516.6
  • LogP ≤ 5 5.25
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 114.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)NCc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChI 
InChI=1S/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m1/s1
InChIKey 
QSPDPKLGXGMDAY-AREMUKBSSA-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
PF07690

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_00060.

PDB 1

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

Ligand PDB entry

ChEMBL 29

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)