Ligand profile

4XN

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05412 — Quinone oxidoreductase PIG3

Via homolog UniProt P49327 Formula C₂₈H₂₉N₅O₂
pchembl 7.52 ~30.2 nM
Mol. weight 467.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4XN
UniProt (similar protein)
P49327
pchembl
7.520 (~30.2 nM)
Target protein
KP13_05412

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.57 Da
LogP (Crippen) 3.62
H-bond donors 0
H-bond acceptors 5
TPSA 70.80 Ų
Rotatable bonds 5
Aromatic rings 3 / 7
Heavy atoms 35
Fraction sp³ C 0.43
Formula C₂₈H₂₉N₅O₂

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 70.8
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 467.6
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 70.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7
InChI 
InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1
InChIKey 
KYFZEWZCYBWMGN-GOSISDBHSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF08242' 'PF08659

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_05412.

PDB 15

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)