Ligand profile

CHEMBL2269126

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00987 — NADH-quinone oxidoreductase subunit H

Via homolog UniProt P03887 Formula C₃₇H₆₈O₅
pchembl 7.80 ~15.8 nM
Mol. weight 592.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2269126
UniProt (similar protein)
P03887
pchembl
7.800 (~15.8 nM)
Target protein
KP13_00987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 592.95 Da
LogP (Crippen) 9.90
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 28
Aromatic rings 0 / 2
Heavy atoms 42
Fraction sp³ C 0.92
Formula C₃₇H₆₈O₅

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 76.0
  • −1 ≤ LogP ≤ 5 9.90
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 592.9
  • LogP ≤ 5 9.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChI 
InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1
InChIKey 
BDGWQMLWIGDEKO-WAEODVKJSA-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.

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)