Ligand profile

CHEMBL374728

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₄H₃₂N₂O₄
pchembl 7.89 ~12.9 nM
Mol. weight 412.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL374728
UniProt (similar protein)
P16232
pchembl
7.890 (~12.9 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.53 Da
LogP (Crippen) 2.26
H-bond donors 2
H-bond acceptors 5
TPSA 71.03 Ų
Rotatable bonds 3
Aromatic rings 1 / 7
Heavy atoms 30
Fraction sp³ C 0.71
Formula C₂₄H₃₂N₂O₄

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 71.0
  • −1 ≤ LogP ≤ 5 2.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.5
  • LogP ≤ 5 2.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 71.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3
InChI 
InChI=1S/C24H32N2O4/c1-14(23(27)25-21-17-8-15-9-18(21)12-24(28,10-15)11-17)26-6-4-16-2-3-20-22(30-13-29-20)19(16)5-7-26/h2-3,14-15,17-18,21,28H,4-13H2,1H3,(H,25,27)/t14?,15?,17?,18?,21-,24-
InChIKey 
BPEXEDGEGUHCBA-WDOFSTQFSA-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)