Ligand profile

CHEMBL5406774

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02898 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase, alpha subunit

Via homolog UniProt P29804 Formula C₁₈H₂₁N₇O₂
pchembl 6.76 ~173.8 nM
Mol. weight 367.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5406774
UniProt (similar protein)
P29804
pchembl
6.760 (~173.8 nM)
Target protein
KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.41 Da
LogP (Crippen) 0.99
H-bond donors 2
H-bond acceptors 8
TPSA 120.84 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.28
Formula C₁₈H₂₁N₇O₂

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 120.8
  • −1 ≤ LogP ≤ 5 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 367.4
  • LogP ≤ 5 0.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 120.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)NCCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChI 
InChI=1S/C18H21N7O2/c1-12-21-9-14(17(19)22-12)10-25-11-15(23-24-25)7-8-20-18(26)13-3-5-16(27-2)6-4-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)(H2,19,21,22)
InChIKey 
KOFFFCYDNFWYBZ-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
PF00676

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_02898.

PDB 7

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

Ligand PDB entry

ChEMBL 15

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)