Ligand profile

CHEMBL5417344

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P29804 Formula C₂₀H₂₅N₇O₂

pchembl 7.41 ~38.9 nM

Mol. weight 395.47 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5417344
UniProt (similar protein): P29804
pchembl: 7.410 (~38.9 nM)
Target protein: KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.47 Da

LogP (Crippen) 1.07

H-bond donors 2

H-bond acceptors 9

TPSA 113.00 Å²

Rotatable bonds 8

Aromatic rings 3 / 4

Heavy atoms 29

Fraction sp³ C 0.40

Formula C₂₀H₂₅N₇O₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 113.0
−1 ≤ LogP ≤ 5 1.07

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 395.5
LogP ≤ 5 1.07
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 113.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(C2(NCCc3cn(Cc4cnc(C)nc4N)nn3)COC2)cc1

InChI

InChI=1S/C20H25N7O2/c1-14-22-9-15(19(21)24-14)10-27-11-17(25-26-27)7-8-23-20(12-29-13-20)16-3-5-18(28-2)6-4-16/h3-6,9,11,23H,7-8,10,12-13H2,1-2H3,(H2,21,22,24)

InChIKey

HCALBGKMHZNDBR-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.

ChEMBL ChEMBL compound CHEMBL5417344 →
UniProt UniProt P29804 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5417344”) →

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)