Ligand profile

CHEMBL4643679

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05362 — Putative tartrate transporter

Via homolog UniProt Q9NRA2 Formula C₂₄H₂₉NO₅
Mol. weight 411.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4643679
UniProt (similar protein)
Q9NRA2
Target protein
KP13_05362

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.50 Da
LogP (Crippen) 4.57
H-bond donors 2
H-bond acceptors 4
TPSA 84.86 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.42
Formula C₂₄H₂₉NO₅

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 84.9
  • −1 ≤ LogP ≤ 5 4.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 411.5
  • LogP ≤ 5 4.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 84.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(C)(C)C
InChI 
InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)13-21(22(26)27)25-23(28)29-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t15-,21+/m1/s1
InChIKey 
ZOICKZDVMXGKID-VFNWGFHPSA-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_05362.

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)