Ligand profile

CHEMBL4277786

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P29804 Formula C₁₀H₁₄N₆O
pchembl 6.82 ~151.4 nM
Mol. weight 234.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4277786
UniProt (similar protein)
P29804
pchembl
6.820 (~151.4 nM)
Target protein
KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.26 Da
LogP (Crippen) -0.46
H-bond donors 2
H-bond acceptors 7
TPSA 102.74 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.40
Formula C₁₀H₁₄N₆O

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 102.7
  • −1 ≤ LogP ≤ 5 -0.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 -0.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 102.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(Cn2cc(CCO)nn2)c(N)n1
InChI 
InChI=1S/C10H14N6O/c1-7-12-4-8(10(11)13-7)5-16-6-9(2-3-17)14-15-16/h4,6,17H,2-3,5H2,1H3,(H2,11,12,13)
InChIKey 
NOERNUYYYHTDDC-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)