Ligand profile

CHEMBL5175086

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00813 — Ribonuclease 3

Via homolog UniProt Q15633 Formula C₁₃H₁₂BrNO₃
pchembl 6.63 ~234.4 nM
Mol. weight 310.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5175086
UniProt (similar protein)
Q15633
pchembl
6.630 (~234.4 nM)
Target protein
KP13_00813

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.15 Da
LogP (Crippen) 3.59
H-bond donors 0
H-bond acceptors 4
TPSA 52.33 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.23
Formula C₁₃H₁₂BrNO₃

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 52.3
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.1
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1nc(-c2ccc(Br)cc2)oc1C
InChI 
InChI=1S/C13H12BrNO3/c1-3-17-13(16)11-8(2)18-12(15-11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
InChIKey 
CFBVDJAFDNBQCL-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)