Ligand profile

ZINC5537516

Virtual-screening candidate from ZINC.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₂₁H₁₉NO₄
Tanimoto 0.67
Mol. weight 349.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5537516
UniProt (similar protein)
Q15633
Tanimoto
0.667
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.39 Da
LogP (Crippen) 4.25
H-bond donors 0
H-bond acceptors 5
TPSA 69.40 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.19
Formula C₂₁H₁₉NO₄

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 69.4
  • −1 ≤ LogP ≤ 5 4.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.4
  • LogP ≤ 5 4.25
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 69.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(C(=O)COC(=O)c2nc(-c3ccccc3)oc2C)cc1
InChI 
InChI=1S/C21H19NO4/c1-3-15-9-11-16(12-10-15)18(23)13-25-21(24)19-14(2)26-20(22-19)17-7-5-4-6-8-17/h4-12H,3,13H2,1-2H3
InChIKey 
JYEJOTIKSFMWJU-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
CHEMBL5178502
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)