Ligand profile

ZINC13320199

Virtual-screening candidate from ZINC.

Bound to: KP13_00619 — Phosphatase

Via homolog UniProt P34913 Formula C₁₈H₂₁FN₂O
Tanimoto 0.74
Mol. weight 300.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13320199
UniProt (similar protein)
P34913
Tanimoto
0.745
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.38 Da
LogP (Crippen) 4.28
H-bond donors 2
H-bond acceptors 1
TPSA 41.13 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.28
Formula C₁₈H₂₁FN₂O

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 41.1
  • −1 ≤ LogP ≤ 5 4.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 4.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)N[C@H](C)CCc2ccccc2)cc1F
InChI 
InChI=1S/C18H21FN2O/c1-13-8-11-16(12-17(13)19)21-18(22)20-14(2)9-10-15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKey 
MWJQUJARDRLHGT-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1818406
Homolog
P34913

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_00619.

PDB 104

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

Ligand PDB entry

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)