Ligand profile

ZINC44027

Virtual-screening candidate from ZINC.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₁₇H₁₉ClN₂S
Tanimoto 1.00
Mol. weight 318.87 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44027
UniProt (similar protein)
P0A0J7
Tanimoto
1.000
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.87 Da
LogP (Crippen) 4.89
H-bond donors 0
H-bond acceptors 3
TPSA 6.48 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.29
Formula C₁₇H₁₉ClN₂S

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 6.5
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.9
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 6.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChI 
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey 
ZPEIMTDSQAKGNT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
Z80
Homolog
P0A0J7

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)