Ligand profile

CHEMBL4083473

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05382 — putative symporter

Via homolog UniProt Q9Z1J7 Formula C₁₃H₁₈ClNO₂
Mol. weight 255.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4083473
UniProt (similar protein)
Q9Z1J7
Target protein
KP13_05382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 255.75 Da
LogP (Crippen) 2.02
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.46
Formula C₁₃H₁₈ClNO₂

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 49.3
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 255.7
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl
InChI 
InChI=1S/C13H17NO2.ClH/c1-9-4-2-3-5-11(9)6-10-7-12(13(15)16)14-8-10;/h2-5,10,12,14H,6-8H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1
InChIKey 
SAHJHZDLFHMZMC-IYJPBCIQSA-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
PF00375

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_05382.

PDB 12

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

Ligand PDB entry

ChEMBL 23

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)