Ligand profile

ZINC6116337

Virtual-screening candidate from ZINC.

Bound to: KP13_04229 — Aquaporin Z

Via homolog UniProt P55088 Formula C₁₅H₁₁FN₂O₂
Tanimoto 0.81
Mol. weight 270.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6116337
UniProt (similar protein)
P55088
Tanimoto
0.815
Target protein
KP13_04229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.26 Da
LogP (Crippen) 1.91
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₅H₁₁FN₂O₂

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 1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 1.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@](c2ccccc2)(c2ccc(F)cc2)N1
InChI 
InChI=1S/C15H11FN2O2/c16-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)17-14(20)18-15/h1-9H,(H2,17,18,19,20)/t15-/m0/s1
InChIKey 
JTNOMKRGDRAHGJ-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL16
Homolog
P55088

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_04229.

PDB 2

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)