Ligand profile

CHEMBL2075007

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt O35956 Formula C₁₃H₁₇NO₃S
pchembl 6.40 ~398.1 nM
Mol. weight 267.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2075007
UniProt (similar protein)
O35956
pchembl
6.400 (~398.1 nM)
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.35 Da
LogP (Crippen) 1.60
H-bond donors 1
H-bond acceptors 4
TPSA 55.40 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.38
Formula C₁₃H₁₇NO₃S

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 55.4
  • −1 ≤ LogP ≤ 5 1.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.4
  • LogP ≤ 5 1.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O
InChI 
InChI=1S/C13H17NO3S/c1-10(15)14-12(13(16)17-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKey 
NELLUUAGFXJBKY-GFCCVEGCSA-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
inhibitor [Ki=0.4uM]
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_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)