Ligand profile

CHEMBL445024

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00987 — NADH-quinone oxidoreductase subunit H

Via homolog UniProt P03887 Formula C₃₅H₆₄O₆
pchembl 8.82 ~1.5 nM
Mol. weight 580.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL445024
UniProt (similar protein)
P03887
pchembl
8.820 (~1.5 nM)
Target protein
KP13_00987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 580.89 Da
LogP (Crippen) 8.09
H-bond donors 3
H-bond acceptors 6
TPSA 96.22 Ų
Rotatable bonds 26
Aromatic rings 0 / 2
Heavy atoms 41
Fraction sp³ C 0.91
Formula C₃₅H₆₄O₆

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 96.2
  • −1 ≤ LogP ≤ 5 8.09
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 580.9
  • LogP ≤ 5 8.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 96.2
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)CCCC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1
InChI 
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1
InChIKey 
GBNCDYGXXWZSAO-YZDQYAEISA-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)