Ligand profile

HQH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog PDB 6q8o UniProt Q56223 Formula C₂₅H₃₇NO₄
Mol. weight 415.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HQH
PDB
6q8o
UniProt (similar protein)
Q56223
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.57 Da
LogP (Crippen) 5.05
H-bond donors 2
H-bond acceptors 4
TPSA 71.55 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 30
Fraction sp³ C 0.48
Formula C₂₅H₃₇NO₄

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 71.6
  • −1 ≤ LogP ≤ 5 5.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 415.6
  • LogP ≤ 5 5.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 71.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O
InChI 
InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
InChIKey 
BBLGCDSLCDDALX-LKGBESRRSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00146' 'PF00346' 'PF01058

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_00988.

PDB 22

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)