Ligand profile

CHEMBL5201452

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₁₅H₁₇NO₄
pchembl 6.17 ~676.1 nM
Mol. weight 275.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5201452
UniProt (similar protein)
Q15633
pchembl
6.170 (~676.1 nM)
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.30 Da
LogP (Crippen) 3.09
H-bond donors 0
H-bond acceptors 5
TPSA 61.56 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.33
Formula C₁₅H₁₇NO₄

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 61.6
  • −1 ≤ LogP ≤ 5 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.3
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 61.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1CC
InChI 
InChI=1S/C15H17NO4/c1-4-12-13(15(17)19-5-2)16-14(20-12)10-6-8-11(18-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKey 
JNHMBILIIONVKC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00035

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 8

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)