Ligand profile

CHEMBL2268801

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00987 — NADH-quinone oxidoreductase subunit H

Via homolog UniProt P03887 Formula C₂₆H₃₁NO₃

pchembl 6.92 ~120.2 nM

Mol. weight 405.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2268801
UniProt (similar protein): P03887
pchembl: 6.920 (~120.2 nM)
Target protein: KP13_00987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.54 Da

LogP (Crippen) 6.08

H-bond donors 1

H-bond acceptors 4

TPSA 39.72 Å²

Rotatable bonds 8

Aromatic rings 3 / 3

Heavy atoms 30

Fraction sp³ C 0.31

Formula C₂₆H₃₁NO₃

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 39.7
−1 ≤ LogP ≤ 5 6.08

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 405.5
LogP ≤ 5 6.08
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 39.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(CNCc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1OC

InChI

InChI=1S/C26H31NO3/c1-26(2,3)21-9-13-23(14-10-21)30-22-11-6-19(7-12-22)17-27-18-20-8-15-24(28-4)25(16-20)29-5/h6-16,27H,17-18H2,1-5H3

InChIKey

DNFAPRJLWYGIBV-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: PF00146

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL2268801 →
UniProt UniProt P03887 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2268801”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00987.

PDB 23

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

Ligand PDB entry

ChEMBL 28

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)