Ligand profile

CHEMBL5409878

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₂₈H₂₄O₇
Mol. weight 472.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5409878
UniProt (similar protein)
P0A0J7
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.49 Da
LogP (Crippen) 4.17
H-bond donors 3
H-bond acceptors 7
TPSA 113.29 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 35
Fraction sp³ C 0.21
Formula C₂₈H₂₄O₇

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 113.3
  • −1 ≤ LogP ≤ 5 4.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 472.5
  • LogP ≤ 5 4.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1
InChI 
InChI=1S/C28H24O7/c29-18-14-21(16-8-3-1-4-9-16)34-22-15-19(30)26(28(33)25(18)22)24(17-10-5-2-6-11-17)27(32)20-12-7-13-23(31)35-20/h1-11,13,15,20-21,24,27,30,32-33H,12,14H2/t20-,21+,24-,27-/m1/s1
InChIKey 
NVXSIKNLZGNCDG-MIDQIFMJSA-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_00107.

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)