Ligand profile

ZINC26468329

Virtual-screening candidate from ZINC.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₁₉H₁₆F₂N₄O₃
Tanimoto 0.68
Mol. weight 386.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC26468329
UniProt (similar protein)
Q15633
Tanimoto
0.679
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.36 Da
LogP (Crippen) 1.77
H-bond donors 2
H-bond acceptors 6
TPSA 87.46 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.21
Formula C₁₉H₁₆F₂N₄O₃

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 87.5
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.4
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 87.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCNCC3)c(F)cc2c1=O
InChI 
InChI=1S/C19H16F2N4O3/c20-11-1-3-12(4-2-11)25-10-14(19(27)28)16(26)13-9-15(21)18(23-17(13)25)24-7-5-22-6-8-24/h1-4,9-10,22H,5-8H2,(H,27,28)
InChIKey 
ROMLGDPRVIVYSV-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
CHEMBL826
Homolog
Q15633

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_00813.

PDB 1

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

Ligand PDB entry

ChEMBL 9

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)