Ligand profile

ZINC17064208

Virtual-screening candidate from ZINC.

Bound to: KP13_03143 — putative chaperone protein

Via homolog UniProt C3TRK2 Formula C₁₉H₁₅FN₂O₂S
Tanimoto 0.74
Mol. weight 354.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17064208
UniProt (similar protein)
C3TRK2
Tanimoto
0.744
Target protein
KP13_03143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.41 Da
LogP (Crippen) 4.07
H-bond donors 2
H-bond acceptors 3
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₅FN₂O₂S

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 58.2
  • −1 ≤ LogP ≤ 5 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 4.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1F)c1ccc(NC(=O)c2cccs2)cc1
InChI 
InChI=1S/C19H15FN2O2S/c20-16-5-2-1-4-14(16)12-21-18(23)13-7-9-15(10-8-13)22-19(24)17-6-3-11-25-17/h1-11H,12H2,(H,21,23)(H,22,24)
InChIKey 
ADGXLEKJOWXZPB-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
CHEMBL1173145
Homolog
C3TRK2

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_03143.

PDB 1

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

Ligand PDB entry

ChEMBL 11

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)