Ligand profile

CHEMBL563234

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₁H₃₃N₃O₃
pchembl 7.51 ~30.9 nM
Mol. weight 375.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL563234
UniProt (similar protein)
P16232
pchembl
7.510 (~30.9 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.51 Da
LogP (Crippen) 1.87
H-bond donors 3
H-bond acceptors 3
TPSA 101.29 Ų
Rotatable bonds 7
Aromatic rings 0 / 5
Heavy atoms 27
Fraction sp³ C 0.86
Formula C₂₁H₃₃N₃O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 101.3
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.5
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 101.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChI 
InChI=1S/C21H33N3O3/c1-20(2,10-16(25)23-15-3-4-15)11-17(26)24-18-13-5-12-6-14(18)9-21(7-12,8-13)19(22)27/h12-15,18H,3-11H2,1-2H3,(H2,22,27)(H,23,25)(H,24,26)/t12?,13?,14?,18-,21-
InChIKey 
VLDUQTLOJSSOIR-RXAJHBGNSA-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
PF00106

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_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)